2-amino-N-methylbenzene-1-sulfonamide

• ChemBase ID: 66941
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c(cccc1)N)S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1N
• InChI: InChI=1S/C7H10N2O2S/c1-9-12(10,11)7-5-3-2-4-6(7)8/h2-5,9H,8H2,1H3
• InChIKey: SSEZSHJJNNLTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16288-77-0
• MDL Number: MFCD04035388
• PubChem SID: 162032677
• PubChem CID: 1132840

CALCULATED PROPERTIES

• Acid pKa: 10.532275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0260108
• LogD (pH = 7.4): -0.026257357
• Log P: -0.025973303
• Molar Refractivity: 47.813 cm^3
• Polarizability: 18.614286 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.784

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%