3-chloro-N-(4-sulfamoylphenyl)propanamide

• ChemBase ID: 252720
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CCCl)cc1)N
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H11ClN2O3S/c10-6-5-9(13)12-7-1-3-8(4-2-7)16(11,14)15/h1-4H,5-6H2,(H,12,13)(H2,11,14,15)
• InChIKey: WKWALIXZDKXXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(4-sulfamoylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(4-sulfamoylphenyl)propanamide
• Synonyms: N-[4-(aminosulfonyl)phenyl]-3-chloropropanamide

Database IDs

• CAS Number: 104246-29-9
• MDL Number: MFCD03383381
• PubChem SID: 164308630
• PubChem CID: 4439834

CALCULATED PROPERTIES

• Acid pKa: 10.274262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.591337
• LogD (pH = 7.4): 0.59082985
• Log P: 0.5913435
• Molar Refractivity: 62.5315 cm^3
• Polarizability: 24.272074 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.238

Product Information

• Purity: 95%