3-amino-N-methylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 256396
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: S(=O)(=O)(c1cc(N)ccc1)NC.Cl
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)N.Cl
• InChI: InChI=1S/C7H10N2O2S.ClH/c1-9-12(10,11)7-4-2-3-6(8)5-7;/h2-5,9H,8H2,1H3;1H
• InChIKey: FBGAJIAJOYTJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686881
• PubChem SID: 164312306
• PubChem CID: 42937275

CALCULATED PROPERTIES

• Acid pKa: 10.270165
• 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
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.044

Product Information

• Purity: 95%