2,4-dichloro-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 265905
• Molecular Formular: C13H10Cl2N2O4S
• Molecular Mass: 361.2005
• Monoisotopic Mass: 359.97383317
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)NCc1cnccc1
• Canonical SMILES: Clc1cc(Cl)c(cc1S(=O)(=O)NCc1cccnc1)C(=O)O
• InChI: InChI=1S/C13H10Cl2N2O4S/c14-10-5-11(15)12(4-9(10)13(18)19)22(20,21)17-7-8-2-1-3-16-6-8/h1-6,17H,7H2,(H,18,19)
• InChIKey: KOWUPYHMTMYGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 2,4-dichloro-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid

Database IDs

• MDL Number: MFCD07338972
• PubChem SID: 164321815
• PubChem CID: 7996300

CALCULATED PROPERTIES

• Acid pKa: 2.795366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26335657
• LogD (pH = 7.4): -1.1732047
• Log P: 0.9745937
• Molar Refractivity: 82.4341 cm^3
• Polarizability: 32.46813 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%