N-(3-amino-4-chlorophenyl)butane-1-sulfonamide hydrochloride

• ChemBase ID: 257427
• Molecular Formular: C10H16Cl2N2O2S
• Molecular Mass: 299.21724
• Monoisotopic Mass: 298.03095412
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)Cl)N)CCCC.Cl
• Canonical SMILES: CCCCS(=O)(=O)Nc1ccc(c(c1)N)Cl.Cl
• InChI: InChI=1S/C10H15ClN2O2S.ClH/c1-2-3-6-16(14,15)13-8-4-5-9(11)10(12)7-8;/h4-5,7,13H,2-3,6,12H2,1H3;1H
• InChIKey: QSOXMRNYQXYJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)butane-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)butane-1-sulfonamide hydrochloride
• Synonyms: N-(3-amino-4-chlorophenyl)butane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11505429
• PubChem SID: 164313337
• PubChem CID: 42937272

CALCULATED PROPERTIES

• Acid pKa: 9.949125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5967698
• LogD (pH = 7.4): 1.5964968
• Log P: 1.597592
• Molar Refractivity: 66.2438 cm^3
• Polarizability: 26.048407 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.363

Product Information

• Purity: 95%