3-amino-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 252028
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)N
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)
• InChIKey: NPWOQOWGIUVRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-methoxybenzenesulfonamide
• Synonyms: 3-amino-4-methoxybenzenesulfonamide

Database IDs

• CAS Number: 6973-08-6
• MDL Number: MFCD04035414
• PubChem SID: 164307938
• PubChem CID: 81451

CALCULATED PROPERTIES

• Acid pKa: 10.570548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40761474
• LogD (pH = 7.4): -0.407584
• Log P: -0.40732065
• Molar Refractivity: 49.3795 cm^3
• Polarizability: 19.33512 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -0.316

Product Information

• Purity: 95%