N-(4-aminophenyl)butane-1-sulfonamide hydrochloride

• ChemBase ID: 278363
• Molecular Formular: C10H17ClN2O2S
• Molecular Mass: 264.77218
• Monoisotopic Mass: 264.06992647
• SMILES: S(=O)(=O)(Nc1ccc(N)cc1)CCCC.Cl
• Canonical SMILES: CCCCS(=O)(=O)Nc1ccc(cc1)N.Cl
• InChI: InChI=1S/C10H16N2O2S.ClH/c1-2-3-8-15(13,14)12-10-6-4-9(11)5-7-10;/h4-7,12H,2-3,8,11H2,1H3;1H
• InChIKey: AALDMVNDGVQGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)butane-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(4-aminophenyl)butane-1-sulfonamide hydrochloride
• Synonyms: N-(4-aminophenyl)butane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD19982555
• PubChem SID: 164334273
• PubChem CID: 53536979

CALCULATED PROPERTIES

• Acid pKa: 12.062544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9645534
• LogD (pH = 7.4): 0.9931609
• Log P: 0.99354726
• Molar Refractivity: 61.439 cm^3
• Polarizability: 24.145641 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%