3-amino-N-(2-chlorophenyl)-4-(morpholin-4-yl)benzene-1-sulfonamide

• ChemBase ID: 229509
• Molecular Formular: C16H18ClN3O3S
• Molecular Mass: 367.85042
• Monoisotopic Mass: 367.07574013
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc(c(N2CCOCC2)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCOCC1)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3O3S/c17-13-3-1-2-4-15(13)19-24(21,22)12-5-6-16(14(18)11-12)20-7-9-23-10-8-20/h1-6,11,19H,7-10,18H2
• InChIKey: LKWCJCYQYFZSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-chlorophenyl)-4-(morpholin-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2-chlorophenyl)-4-(morpholin-4-yl)benzenesulfonamide
• Synonyms: 3-Amino-N-(2-chloro-phenyl)-4-morpholin-4-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02700609
• PubChem SID: 164285419
• PubChem CID: 3272605

CALCULATED PROPERTIES

• Acid pKa: 9.315802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1254063
• LogD (pH = 7.4): 2.1209323
• Log P: 2.1255732
• Molar Refractivity: 95.8985 cm^3
• Polarizability: 36.722477 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%