4-({[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}methyl)benzoic acid

• ChemBase ID: 252664
• Molecular Formular: C17H17ClN2O5S
• Molecular Mass: 396.84528
• Monoisotopic Mass: 396.05467033
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ccc(C(=O)O)cc2)c(cc1)Cl)N(C)C
• Canonical SMILES: O=C(c1cc(ccc1Cl)S(=O)(=O)N(C)C)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H17ClN2O5S/c1-20(2)26(24,25)13-7-8-15(18)14(9-13)16(21)19-10-11-3-5-12(6-4-11)17(22)23/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: WMIAJRWNYBHTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}methyl)benzoic acid
• IUPAC Traditional name: 4-({[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}methyl)benzoic acid
• Synonyms: 4-[({2-chloro-5-[(dimethylamino)sulfonyl]benzoyl}amino)methyl]benzoic acid

Database IDs

• MDL Number: MFCD08444475
• PubChem SID: 164308574
• PubChem CID: 16227369

CALCULATED PROPERTIES

• Acid pKa: 4.0652285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6400785
• LogD (pH = 7.4): -1.0334268
• Log P: 2.0870457
• Molar Refractivity: 98.658 cm^3
• Polarizability: 37.890213 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%