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

• ChemBase ID: 229521
• Molecular Formular: C16H18ClN3O3S
• Molecular Mass: 367.85042
• Monoisotopic Mass: 367.07574013
• SMILES: S(=O)(=O)(c1c(N2CCOCC2)ccc(c1)N)Nc1c(Cl)cccc1
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)Nc1ccccc1Cl)N1CCOCC1
• InChI: InChI=1S/C16H18ClN3O3S/c17-13-3-1-2-4-14(13)19-24(21,22)16-11-12(18)5-6-15(16)20-7-9-23-10-8-20/h1-6,11,19H,7-10,18H2
• InChIKey: OPQBCYUORLCLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(2-chlorophenyl)-2-(morpholin-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(2-chlorophenyl)-2-(morpholin-4-yl)benzenesulfonamide
• Synonyms: 5-Amino-N-(2-chloro-phenyl)-2-morpholin-4-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704646
• PubChem SID: 164285431
• PubChem CID: 5010173

CALCULATED PROPERTIES

• Acid pKa: 8.75888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.11603
• LogD (pH = 7.4): 2.1090171
• Log P: 2.1255732
• Molar Refractivity: 95.8985 cm^3
• Polarizability: 36.723362 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%