4-chloro-N-methyl-3-nitro-N-{3-oxo-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-6-yl}benzene-1-sulfonamide

• ChemBase ID: 81497
• Molecular Formular: C18H12ClN3O5S
• Molecular Mass: 417.82298
• Monoisotopic Mass: 417.01861918
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])N(c1cc2c3c(ccc2)[nH]c(=O)c3c1)C
• Canonical SMILES: O=c1[nH]c2c3c1cc(cc3ccc2)N(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C18H12ClN3O5S/c1-21(28(26,27)12-5-6-14(19)16(9-12)22(24)25)11-7-10-3-2-4-15-17(10)13(8-11)18(23)20-15/h2-9H,1H3,(H,20,23)
• InChIKey: QLYPOGOZERQDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methyl-3-nitro-N-{3-oxo-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-6-yl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-methyl-3-nitro-N-{3-oxo-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-6-yl}benzenesulfonamide
• Synonyms: N1-methyl-N1-(2-oxo-1,2-dihydrobenzo[cd]indol-4-yl)-4-chloro-3-nitrobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00830098
• PubChem SID: 162068616
• PubChem CID: 2777392

CALCULATED PROPERTIES

• Acid pKa: 10.740346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3367293
• LogD (pH = 7.4): 3.3365433
• Log P: 3.3367317
• Molar Refractivity: 105.8421 cm^3
• Polarizability: 40.651344 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true