3-amino-4-methoxy-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 278873
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C13H14N2O3S/c1-18-13-8-7-11(9-12(13)14)19(16,17)15-10-5-3-2-4-6-10/h2-9,15H,14H2,1H3
• InChIKey: XETWCHJMVSCTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxy-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-methoxy-N-phenylbenzenesulfonamide
• Synonyms: 3-amino-4-methoxy-N-phenylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00085885
• PubChem SID: 164334783
• PubChem CID: 15538638

CALCULATED PROPERTIES

• Acid pKa: 8.076428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4729431
• LogD (pH = 7.4): 1.4015992
• Log P: 1.4743139
• Molar Refractivity: 74.0538 cm^3
• Polarizability: 28.858276 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%