N-{5-methyl-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-1,3-thiazol-2-yl}benzenesulfonamide

• ChemBase ID: 221642
• Molecular Formular: C22H22N4O4S2
• Molecular Mass: 470.56448
• Monoisotopic Mass: 470.1082472
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)nc(NS(=O)(=O)c2ccccc2)sc1C
• Canonical SMILES: Cc1sc(nc1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H22N4O4S2/c1-14-20(23-22(31-14)24-32(29,30)17-6-3-2-4-7-17)21(28)25-11-15-10-16(13-25)18-8-5-9-19(27)26(18)12-15/h2-9,15-16H,10-13H2,1H3,(H,23,24)
• InChIKey: MVNHCHRIRRKGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-methyl-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]-1,3-thiazol-2-yl}benzenesulfonamide
• IUPAC Traditional name: N-{5-methyl-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]-1,3-thiazol-2-yl}benzenesulfonamide

Database IDs

• PubChem SID: 164277552
• PubChem CID: 42648860

CALCULATED PROPERTIES

• Acid pKa: 6.776638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0269113
• LogD (pH = 7.4): 1.5005826
• Log P: 2.0466824
• Molar Refractivity: 123.3629 cm^3
• Polarizability: 46.467743 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds