ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate|Ethyl 4-{2-hydroxy-2-[4-(methylsulphonyl)phenyl]ethyl}piperazine-1-carboxylate|ethyl 4-[2-hydroxy-2-(4-methanesulfonylphe...

General Information

Structure

Molecular Formula

C₁₆H₂₄N₂O₅S

Molecular Mass

356.43716

Exact Mass

356.14059288

Charge

InChI

InChI=1S/C16H24N2O5S/c1-3-23-16(20)18-10-8-17(9-11-18)12-15(19)13-4-6-14(7-5-13)24(2,21)22/h4-7,15,19H,3,8-12H2,1-2H3

InChIKey

KLGYENIHJOWWRV-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)N1CCN(CC1)CC(c1ccc(cc1)S(=O)(=O)C)O

Isomeric Smiles

S(=O)(=O)(c1ccc(C(CN2CCN(C(=O)OCC)CC2)O)cc1)C

Calculated Properties

JChem

Acid pKa

13.939082

H Acceptors

H Donor

LogD (pH = 5.5)

0.081511594

LogD (pH = 7.4)

0.17342193

Log P

0.17472918

Molar Refractivity

91.2603

Polarizability

36.24947

Polar Surface Area

87.15

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate

Synonyms

Ethyl 4-{2-hydroxy-2-[4-(methylsulphonyl)phenyl]ethyl}piperazine-1-carboxylateEthyl 4-{2-hydroxy-2-[4-(methylsulfonyl)phenyl]-ethyl}tetrahydro-1(2H)-pyrazinecarboxylateethyl 4-{2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC Traditional name

ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD08689707

PubChem CID

18526140

PubChem SID

162048439

Registration numbers

Properties