3-amino-N-methylbenzene-1-sulfonamide

• ChemBase ID: 311373
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(c1cc(N)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C7H10N2O2S/c1-9-12(10,11)7-4-2-3-6(8)5-7/h2-5,9H,8H2,1H3
• InChIKey: SFCWILLFDXUKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-methylbenzenesulfonamide
• Synonyms: 3-amino-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 459434-40-3
• MDL Number: MFCD07363815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.026259633
• LogD (pH = 7.4): -0.026495276
• Log P: -0.025973303
• Molar Refractivity: 47.813 cm^3
• Polarizability: 18.612652 Å^3
• Polar Surface Area: 72.19 Å^2
• Acid pKa: 10.270165
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%