N-(2-amino-2-phenylethyl)-2-chlorobenzene-1-sulfonamide hydrochloride

• ChemBase ID: 243087
• Molecular Formular: C14H16Cl2N2O2S
• Molecular Mass: 347.26004
• Monoisotopic Mass: 346.03095412
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)NCC(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)CNS(=O)(=O)c1ccccc1Cl.Cl
• InChI: InChI=1S/C14H15ClN2O2S.ClH/c15-12-8-4-5-9-14(12)20(18,19)17-10-13(16)11-6-2-1-3-7-11;/h1-9,13,17H,10,16H2;1H
• InChIKey: ADQJBKGKEZFGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-2-phenylethyl)-2-chlorobenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-amino-2-phenylethyl)-2-chlorobenzenesulfonamide hydrochloride
• Synonyms: N-(2-amino-2-phenylethyl)-2-chlorobenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22578585
• PubChem SID: 164298997
• PubChem CID: 71757158

CALCULATED PROPERTIES

• Acid pKa: 9.237818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4058442
• LogD (pH = 7.4): 1.0916613
• Log P: 2.0125496
• Molar Refractivity: 80.15 cm^3
• Polarizability: 32.300858 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%