3-amino-2-methylbenzene-1-sulfonamide

• ChemBase ID: 261126
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(c1c(c(N)ccc1)C)N
• Canonical SMILES: Nc1cccc(c1C)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O2S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)
• InChIKey: SYTWUEBLPSAYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-2-methylbenzenesulfonamide
• Synonyms: 3-amino-2-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11118082
• PubChem SID: 164317036
• PubChem CID: 29040957

CALCULATED PROPERTIES

• Acid pKa: 10.513516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26342914
• LogD (pH = 7.4): 0.2634716
• Log P: 0.263772
• Molar Refractivity: 47.9575 cm^3
• Polarizability: 18.540401 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): -0.123

Product Information

• Purity: 95%