2,4-dichloro-5-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzoic acid

• ChemBase ID: 250978
• Molecular Formular: C14H12Cl2N2O4S
• Molecular Mass: 375.22708
• Monoisotopic Mass: 373.98948323
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)NCCc1ncccc1
• Canonical SMILES: Clc1cc(Cl)c(cc1S(=O)(=O)NCCc1ccccn1)C(=O)O
• InChI: InChI=1S/C14H12Cl2N2O4S/c15-11-8-12(16)13(7-10(11)14(19)20)23(21,22)18-6-4-9-3-1-2-5-17-9/h1-3,5,7-8,18H,4,6H2,(H,19,20)
• InChIKey: VWLMPJFZEKUTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzoic acid
• Synonyms: 2,4-dichloro-5-{[(2-pyridin-2-ylethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD03961625
• PubChem SID: 164306888
• PubChem CID: 2378287

CALCULATED PROPERTIES

• Acid pKa: 2.791934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11057135
• LogD (pH = 7.4): -0.9885904
• Log P: 0.9729764
• Molar Refractivity: 86.6113 cm^3
• Polarizability: 34.28952 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%