3-amino-N-(4-chlorophenyl)-4-(morpholin-4-yl)benzene-1-sulfonamide

• ChemBase ID: 229510
• Molecular Formular: C16H18ClN3O3S
• Molecular Mass: 367.85042
• Monoisotopic Mass: 367.07574013
• SMILES: S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)N)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)N1CCOCC1
• InChI: InChI=1S/C16H18ClN3O3S/c17-12-1-3-13(4-2-12)19-24(21,22)14-5-6-16(15(18)11-14)20-7-9-23-10-8-20/h1-6,11,19H,7-10,18H2
• InChIKey: OGXVDBQWLYKUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-chlorophenyl)-4-(morpholin-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-chlorophenyl)-4-(morpholin-4-yl)benzenesulfonamide
• Synonyms: 3-Amino-N-(4-chloro-phenyl)-4-morpholin-4-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02703963
• PubChem SID: 164285420
• PubChem CID: 3875844

CALCULATED PROPERTIES

• Acid pKa: 8.34533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1249166
• LogD (pH = 7.4): 2.084496
• Log P: 2.1255732
• Molar Refractivity: 95.8985 cm^3
• Polarizability: 36.705494 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 58°C
• Hydrophobicity(logP): 2.496

Product Information

• Purity: 95%