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

• ChemBase ID: 229506
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)N1CCOCC1
• InChI: InChI=1S/C17H21N3O4S/c1-23-14-4-2-13(3-5-14)19-25(21,22)15-6-7-17(16(18)12-15)20-8-10-24-11-9-20/h2-7,12,19H,8-11,18H2,1H3
• InChIKey: CJCRCJOYANWZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02704640
• PubChem SID: 164285416
• PubChem CID: 3292313

CALCULATED PROPERTIES

• Acid pKa: 8.596429
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3634253
• LogD (pH = 7.4): 1.34021
• Log P: 1.3638573
• Molar Refractivity: 97.5569 cm^3
• Polarizability: 37.34607 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%