2-amino-N-butylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 292161
• Molecular Formular: C10H17ClN2O2S
• Molecular Mass: 264.77218
• Monoisotopic Mass: 264.06992647
• SMILES: O=S(=O)(c1ccccc1N)NCCCC.Cl
• Canonical SMILES: CCCCNS(=O)(=O)c1ccccc1N.Cl
• InChI: InChI=1S/C10H16N2O2S.ClH/c1-2-3-8-12-15(13,14)10-7-5-4-6-9(10)11;/h4-7,12H,2-3,8,11H2,1H3;1H
• InChIKey: YSHBVSVNRQLPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-butylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-butylbenzenesulfonamide hydrochloride
• Synonyms: 2-Amino-N-butylbenzenesulfonamide hydrochloride

Database IDs

• CAS Number: 21639-11-2
• MDL Number: MFCD21609500
• PubChem SID: 180677692
• PubChem CID: 70700293

CALCULATED PROPERTIES

• Acid pKa: 10.522019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2978783
• LogD (pH = 7.4): 1.2976347
• Log P: 1.2979257
• Molar Refractivity: 61.6866 cm^3
• Polarizability: 24.116905 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%