4-(aminomethyl)-N-cyclopropylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 258996
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)NC1CC1.Cl
• InChI: InChI=1S/C10H14N2O2S.ClH/c11-7-8-1-5-10(6-2-8)15(13,14)12-9-3-4-9;/h1-2,5-6,9,12H,3-4,7,11H2;1H
• InChIKey: GLZGCJSPMQEJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-cyclopropylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-cyclopropylbenzenesulfonamide hydrochloride
• Synonyms: 4-(aminomethyl)-N-cyclopropylbenzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11857910
• PubChem SID: 164314906
• PubChem CID: 42941914

CALCULATED PROPERTIES

• Acid pKa: 10.212697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5667908
• LogD (pH = 7.4): -1.4590862
• Log P: 0.12677069
• Molar Refractivity: 58.7972 cm^3
• Polarizability: 23.766628 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.227

Product Information

• Purity: 95%