4-amino-N-cyclopropylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 264015
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NC1CC1.Cl
• InChI: InChI=1S/C9H12N2O2S.ClH/c10-7-1-5-9(6-2-7)14(12,13)11-8-3-4-8;/h1-2,5-6,8,11H,3-4,10H2;1H
• InChIKey: BMWIMHHVJZRRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-cyclopropylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-amino-N-cyclopropylbenzenesulfonamide hydrochloride
• Synonyms: 4-amino-N-cyclopropylbenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD13368202
• PubChem SID: 164319925
• PubChem CID: 47002180

CALCULATED PROPERTIES

• Acid pKa: 10.927562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43929866
• LogD (pH = 7.4): 0.4394734
• Log P: 0.43959123
• Molar Refractivity: 55.0242 cm^3
• Polarizability: 21.559988 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.628

Product Information

• Purity: 95%