4-chloro-3-{[2-(morpholin-4-yl)phenyl]sulfamoyl}benzoic acid

• ChemBase ID: 228610
• Molecular Formular: C17H17ClN2O5S
• Molecular Mass: 396.84528
• Monoisotopic Mass: 396.05467033
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1c(N2CCOCC2)cccc1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)Nc1ccccc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H17ClN2O5S/c18-13-6-5-12(17(21)22)11-16(13)26(23,24)19-14-3-1-2-4-15(14)20-7-9-25-10-8-20/h1-6,11,19H,7-10H2,(H,21,22)
• InChIKey: YLPZYQLDYVCOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[2-(morpholin-4-yl)phenyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-chloro-3-{[2-(morpholin-4-yl)phenyl]sulfamoyl}benzoic acid
• Synonyms: 4-Chloro-3-(2-morpholin-4-yl-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03150307
• PubChem SID: 164284520
• PubChem CID: 2384829

CALCULATED PROPERTIES

• Acid pKa: 3.792293
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8917405
• LogD (pH = 7.4): -1.064643
• Log P: 2.612082
• Molar Refractivity: 98.4543 cm^3
• Polarizability: 38.005665 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180°C
• Hydrophobicity(logP): 3.14

Product Information

• Purity: 95%