3-amino-4-methoxy-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 123487
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)N(C)C
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H14N2O3S/c1-11(2)15(12,13)7-4-5-9(14-3)8(10)6-7/h4-6H,10H2,1-3H3
• InChIKey: LEDOHLBFUWTDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxy-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-methoxy-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-amino-4-methoxy-N,N-dimethylbenzenesulfonamide; 3-Amino-4-methoxy-N,N-dimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD00270804
• PubChem SID: 162217840
• PubChem CID: 235530

CALCULATED PROPERTIES

• Acid pKa: 19.962948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.039689608
• LogD (pH = 7.4): 0.04002719
• Log P: 0.040031496
• Molar Refractivity: 59.1729 cm^3
• Polarizability: 22.989235 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.843

Product Information

• Purity: 95%