2-amino-N-cyclopropylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 254767
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: S(=O)(=O)(c1c(N)cccc1)NC1CC1.Cl
• Canonical SMILES: Nc1ccccc1S(=O)(=O)NC1CC1.Cl
• InChI: InChI=1S/C9H12N2O2S.ClH/c10-8-3-1-2-4-9(8)14(12,13)11-7-5-6-7;/h1-4,7,11H,5-6,10H2;1H
• InChIKey: RBHSZTQMMHSROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclopropylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-cyclopropylbenzenesulfonamide hydrochloride
• Synonyms: 2-amino-N-cyclopropylbenzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD09863369
• PubChem SID: 164310677
• PubChem CID: 42941919

CALCULATED PROPERTIES

• Acid pKa: 10.511749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43955138
• LogD (pH = 7.4): 0.43929344
• Log P: 0.43959123
• Molar Refractivity: 55.0242 cm^3
• Polarizability: 21.562452 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%