3-amino-N-cyclopropyl-2,6-dimethylbenzene-1-sulfonamide

• ChemBase ID: 278366
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(c1c(c(ccc1C)N)C)NC1CC1
• Canonical SMILES: Nc1ccc(c(c1C)S(=O)(=O)NC1CC1)C
• InChI: InChI=1S/C11H16N2O2S/c1-7-3-6-10(12)8(2)11(7)16(14,15)13-9-4-5-9/h3,6,9,13H,4-5,12H2,1-2H3
• InChIKey: SAPGDQDJKIWRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopropyl-2,6-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-cyclopropyl-2,6-dimethylbenzenesulfonamide
• Synonyms: 3-amino-N-cyclopropyl-2,6-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11621433
• PubChem SID: 164334276
• PubChem CID: 43256969

CALCULATED PROPERTIES

• Acid pKa: 10.623018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4648539
• LogD (pH = 7.4): 1.466184
• Log P: 1.466434
• Molar Refractivity: 65.1066 cm^3
• Polarizability: 25.082226 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.576

Product Information

• Purity: 95%