4-chloro-3-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 234096
• Molecular Formular: C13H11ClN2O4S
• Molecular Mass: 326.75544
• Monoisotopic Mass: 326.01280552
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NCc1cnccc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NCc1cccnc1)Cl
• InChI: InChI=1S/C13H11ClN2O4S/c14-11-4-3-10(13(17)18)6-12(11)21(19,20)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H,17,18)
• InChIKey: DSZPBCFRGXJPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 4-chloro-3-{[(pyridin-3-ylmethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD04631933
• PubChem SID: 164290006
• PubChem CID: 2411456

CALCULATED PROPERTIES

• Acid pKa: 3.7540839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0013933704
• LogD (pH = 7.4): -1.5924755
• Log P: 0.64462364
• Molar Refractivity: 77.6293 cm^3
• Polarizability: 30.489296 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%