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

• ChemBase ID: 278497
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)NC1CC1
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)NC1CC1)N
• InChI: InChI=1S/C10H14N2O2S/c1-7-2-3-8(11)6-10(7)15(13,14)12-9-4-5-9/h2-3,6,9,12H,4-5,11H2,1H3
• InChIKey: FOVLPSAHCZYAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-cyclopropyl-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-cyclopropyl-2-methylbenzenesulfonamide
• Synonyms: 5-amino-N-cyclopropyl-2-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09900803
• PubChem SID: 164334407
• PubChem CID: 24270905

CALCULATED PROPERTIES

• Acid pKa: 10.417795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9517621
• LogD (pH = 7.4): 0.9526278
• Log P: 0.95301265
• Molar Refractivity: 60.0654 cm^3
• Polarizability: 23.320648 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%