CAS 293754-55-9|N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE|N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluo...

General Information

Structure

Molecular Formula

C₁₇H₁₂F₉NO₃S

Molecular Mass

481.3327088

Exact Mass

481.03941823

Charge

InChI

InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2

InChIKey

SGIWFELWJPNFDH-UHFFFAOYSA-N

Canonic Smiles

FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F

Isomeric Smiles

O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(cc1)C(C(F)(F)F)(O)C(F)(F)F

Calculated Properties

JChem

Acid pKa

7.4452577

H Acceptors

H Donor

LogD (pH = 5.5)

4.761168

LogD (pH = 7.4)

4.4874635

Log P

4.766062

Molar Refractivity

90.5129

Polarizability

33.765137

Polar Surface Area

57.61

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.83

LOG S

-4.74

Solubility (Water)

8.67e-03 g/l

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDET0901317T0901317

IUPAC name

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

IUPAC Traditional name

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

Names and Identifiers

Registration numbers

PubChem CID

447912

PubChem SID

1609681652490003299443551

CAS Number

293754-55-9

MDL Number

MFCD03412028

Registration numbers

Properties

Safety Information

MSDS Link

Download link

German water hazard class

Storage Temperature

-20°C

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

mol wt 481.3

C17H12NSO3F9

≥98%

Free Base

Pharmacology Properties

human ... ABCA1(19), NR1H2(7376), NR1H3(10062)

Liver X Receptor

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

T2320

Biochem/physiol Actions
LXR agonist whose treatment results in an LXR-dependent up-regulation of ABC1 gene expression

DrugBank

DB07080

Drug information: experimental

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDET0901317T0901317

IUPAC name

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

IUPAC Traditional name

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

Registration numbers

PubChem CID

447912

PubChem SID

1609681652490003299443551

CAS Number

293754-55-9

MDL Number

MFCD03412028

Molecule Details

Sigma Aldrich

T2320

Biochem/physiol Actions
LXR agonist whose treatment results in an LXR-dependent up-regulation of ABC1 gene expression

DrugBank

DB07080

Drug information: experimental

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Safety Information

MSDS Link

Download link

German water hazard class

Storage Temperature

-20°C

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

mol wt 481.3

C17H12NSO3F9

≥98%

Free Base

Pharmacology Properties

human ... ABCA1(19), NR1H2(7376), NR1H3(10062)

Liver X Receptor

Molecule

ID:4733