3-amino-N-cyclopropyl-4-methylbenzene-1-sulfonamide

• ChemBase ID: 277468
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)NC1CC1
• Canonical SMILES: Cc1ccc(cc1N)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H14N2O2S/c1-7-2-5-9(6-10(7)11)15(13,14)12-8-3-4-8/h2,5-6,8,12H,3-4,11H2,1H3
• InChIKey: UQONABORAOZZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopropyl-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-cyclopropyl-4-methylbenzenesulfonamide
• Synonyms: 3-amino-N-cyclopropyl-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09900776
• PubChem SID: 164333378
• PubChem CID: 24270879

CALCULATED PROPERTIES

• Acid pKa: 10.466767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9527486
• LogD (pH = 7.4): 0.9526796
• Log P: 0.95301265
• Molar Refractivity: 60.0654 cm^3
• Polarizability: 23.320074 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.077

Product Information

• Purity: 95%