3-amino-N-methyl-4-sulfanylbenzene-1-sulfonamide

• ChemBase ID: 237367
• Molecular Formular: C7H10N2O2S2
• Molecular Mass: 218.2965
• Monoisotopic Mass: 218.01836957
• SMILES: S(=O)(=O)(c1cc(c(cc1)S)N)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)N)S
• InChI: InChI=1S/C7H10N2O2S2/c1-9-13(10,11)5-2-3-7(12)6(8)4-5/h2-4,9,12H,8H2,1H3
• InChIKey: CERXIGMHUHDLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methyl-4-sulfanylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-methyl-4-sulfanylbenzenesulfonamide
• Synonyms: 3-amino-N-methyl-4-sulfanylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12173051
• PubChem SID: 164293277
• PubChem CID: 43449361

CALCULATED PROPERTIES

• Acid pKa: 5.59286
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.1723154
• LogD (pH = 7.4): -1.2132163
• Log P: 0.067233875
• Molar Refractivity: 55.8228 cm^3
• Polarizability: 21.66154 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%