N-(benzenesulfonyl)-N-(3-nitrophenyl)benzenesulfonamide

• ChemBase ID: 258313
• Molecular Formular: C18H14N2O6S2
• Molecular Mass: 418.44356
• Monoisotopic Mass: 418.02932818
• SMILES: N(S(=O)(=O)c1ccccc1)(S(=O)(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H14N2O6S2/c21-19(22)15-8-7-9-16(14-15)20(27(23,24)17-10-3-1-4-11-17)28(25,26)18-12-5-2-6-13-18/h1-14H
• InChIKey: NMGQXPDVUQENLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(benzenesulfonyl)-N-(3-nitrophenyl)benzenesulfonamide
• IUPAC Traditional name: N-(benzenesulfonyl)-N-(3-nitrophenyl)benzenesulfonamide
• Synonyms: N-(3-nitrophenyl)-N-(phenylsulfonyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD11857791
• PubChem SID: 164314223
• PubChem CID: 39870498

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9990685
• LogD (pH = 7.4): 3.9990685
• Log P: 3.9990685
• Molar Refractivity: 103.5308 cm^3
• Polarizability: 40.83635 Å^3
• Polar Surface Area: 117.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.195

Product Information

• Purity: 95%