1-{[N-(4-chlorobenzenesulfonyl)carbamimidoyl]methyl}pyridin-1-ium chloride

• ChemBase ID: 81131
• Molecular Formular: C13H13Cl2N3O2S
• Molecular Mass: 346.23222
• Monoisotopic Mass: 345.01055303
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NC(=N)C[n+]1ccccc1.[Cl-]
• Canonical SMILES: N=C(NS(=O)(=O)c1ccc(cc1)Cl)C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C13H13ClN3O2S.ClH/c14-11-4-6-12(7-5-11)20(18,19)16-13(15)10-17-8-2-1-3-9-17;/h1-9H,10H2,(H2,15,16);1H/q+1;/p-1
• InChIKey: PDLLNGSEPCXXJW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[N-(4-chlorobenzenesulfonyl)carbamimidoyl]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-{[N-(4-chlorobenzenesulfonyl)carbamimidoyl]methyl}pyridin-1-ium chloride
• Synonyms: 1-(2-{[(4-chlorophenyl)sulphonyl]amino}-2-iminoethyl)pyridinium chloride

Database IDs

• MDL Number: MFCD00204861
• PubChem SID: 162068250
• PubChem CID: 9582144

CALCULATED PROPERTIES

• Acid pKa: 9.2348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3019476
• LogD (pH = 7.4): -2.3074582
• Log P: -2.3018749
• Molar Refractivity: 88.556 cm^3
• Polarizability: 30.851562 Å^3
• Polar Surface Area: 73.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true