4-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 234123
• Molecular Formular: C11H16ClN3O4S
• Molecular Mass: 321.78044
• Monoisotopic Mass: 321.05500469
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NCCCN(C)C
• Canonical SMILES: CN(CCCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C11H16ClN3O4S/c1-14(2)7-3-6-13-20(18,19)9-4-5-10(12)11(8-9)15(16)17/h4-5,8,13H,3,6-7H2,1-2H3
• InChIKey: AVYJCSLKKCJVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
• Synonyms: 4-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide

Database IDs

• CAS Number: 53803-81-9
• MDL Number: MFCD05263742
• PubChem SID: 164290033
• PubChem CID: 225387

CALCULATED PROPERTIES

• Acid pKa: 8.988461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8911098
• LogD (pH = 7.4): -0.45133358
• Log P: 0.8072204
• Molar Refractivity: 78.1266 cm^3
• Polarizability: 30.246315 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%