N,N-bis(2-chloroethyl)benzenesulfonamide

• ChemBase ID: 162245
• Molecular Formular: C10H13Cl2NO2S
• Molecular Mass: 282.18672
• Monoisotopic Mass: 281.00440502
• SMILES: c1cccc(c1)S(=O)(=O)N(CCCl)CCCl
• Canonical SMILES: ClCCN(S(=O)(=O)c1ccccc1)CCCl
• InChI: InChI=1S/C10H13Cl2NO2S/c11-6-8-13(9-7-12)16(14,15)10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: RVQHTQXSEYERJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(2-chloroethyl)benzenesulfonamide
• IUPAC Traditional name: N,N-bis(2-chloroethyl)benzenesulfonamide
• Synonyms: NSC 240403; N,N-Bis(2-chloroethyl)benzenesulfonamide

Database IDs

• CAS Number: 58023-19-1
• PubChem SID: 162256380
• PubChem CID: 315320

CALCULATED PROPERTIES

• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3556085
• LogD (pH = 7.4): 2.3556085
• Log P: 2.3556085
• Molar Refractivity: 66.6959 cm^3
• Polarizability: 26.699047 Å^3

DETAILS

Toronto Research Chemicals - B418910

N,N-Bis(2-chloroethyl)benzenesulfonamide is a novel intermediate in the synthesis of Cetirizine (C281100).