3-amino-N-cyclopropyl-2-methylbenzene-1-sulfonamide

• ChemBase ID: 278504
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(c1c(c(N)ccc1)C)NC1CC1
• Canonical SMILES: Cc1c(N)cccc1S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H14N2O2S/c1-7-9(11)3-2-4-10(7)15(13,14)12-8-5-6-8/h2-4,8,12H,5-6,11H2,1H3
• InChIKey: AIBKXMXAZMOQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11120299
• PubChem SID: 164334414
• PubChem CID: 29276070

CALCULATED PROPERTIES

• Acid pKa: 10.45131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9526206
• LogD (pH = 7.4): 0.95266604
• Log P: 0.95301265
• Molar Refractivity: 60.0654 cm^3
• Polarizability: 23.321466 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.077

Product Information

• Purity: 95%