CAS 913836-07-4|3-[N-Cyclopropyl-N-(4-methoxybenzyl)sulphamoyl]benzeneboronic acid 98%|3-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid|3-Borono-N-cyclopropyl-N-(4-methoxybenzyl)b...

General Information

Structure

Molecular Formula

C₁₇H₂₀BNO₅S

Molecular Mass

361.2204

Exact Mass

361.11552415

Charge

InChI

InChI=1S/C17H20BNO5S/c1-24-16-9-5-13(6-10-16)12-19(15-7-8-15)25(22,23)17-4-2-3-14(11-17)18(20)21/h2-6,9-11,15,20-21H,7-8,12H2,1H3

InChIKey

SEQRSOGIBTXUHT-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)CN(S(=O)(=O)c1cccc(c1)B(O)O)C1CC1

Isomeric Smiles

O=S(=O)(c1cccc(c1)B(O)O)N(C1CC1)Cc1ccc(cc1)OC

Calculated Properties

JChem

Acid pKa

8.509387

H Acceptors

H Donor

LogD (pH = 5.5)

2.6856775

LogD (pH = 7.4)

2.6537583

Log P

2.6861

Molar Refractivity

90.8418

Polarizability

37.566742

Polar Surface Area

87.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

3-[N-Cyclopropyl-N-(4-methoxybenzyl)sulphamoyl]benzeneboronic acid 98%3-Borono-N-cyclopropyl-N-(4-methoxybenzyl)benzenesulphonamide3-[Cyclopropyl(4-methoxybenzyl)sulfamoyl]benzeneboronic acidN-Cyclopropyl-N-(4-methoxybenzyl) 3-boronobenzenesulfonamide3-[环丙基(4-甲氧基苄基)磺酰胺基]苯硼酸

IUPAC Traditional name

3-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid

IUPAC name

(3-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD09027233

CAS Number

913836-07-4

PubChem CID

44119170