2-{[2-(phenylsulfamoyl)ethyl](pyridin-3-ylmethyl)carbamoyl}benzoic acid

• ChemBase ID: 60095
• Molecular Formular: C22H21N3O5S
• Molecular Mass: 439.48424
• Monoisotopic Mass: 439.12019179
• SMILES: S(=O)(=O)(CCN(C(=O)c1c(C(=O)O)cccc1)Cc1cnccc1)Nc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N(Cc1cccnc1)CCS(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C22H21N3O5S/c26-21(19-10-4-5-11-20(19)22(27)28)25(16-17-7-6-12-23-15-17)13-14-31(29,30)24-18-8-2-1-3-9-18/h1-12,15,24H,13-14,16H2,(H,27,28)
• InChIKey: UQLQZJMVMDHRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(phenylsulfamoyl)ethyl](pyridin-3-ylmethyl)carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[2-(phenylsulfamoyl)ethyl](pyridin-3-ylmethyl)carbamoyl}benzoic acid
• Synonyms: 2-{[[2-(Anilinosulfonyl)ethyl](pyridin-3-ylmethyl) amino]carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD19103263
• PubChem SID: 162025836
• PubChem CID: 56760719

CALCULATED PROPERTIES

• Acid pKa: 3.6261475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.113961145
• LogD (pH = 7.4): -1.4399809
• Log P: 0.7869822
• Molar Refractivity: 115.5377 cm^3
• Polarizability: 44.64431 Å^3
• Polar Surface Area: 116.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false