3,4,5-trimethoxy-N-(4-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl}phenyl)benzamide

• ChemBase ID: 194026
• Molecular Formular: C27H29N3O7S
• Molecular Mass: 539.60006
• Monoisotopic Mass: 539.17262128
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2cc(c(c(c2)OC)OC)OC)cc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H29N3O7S/c1-35-23-12-18(13-24(36-2)26(23)37-3)27(32)28-20-7-9-21(10-8-20)38(33,34)29-14-17-11-19(16-29)22-5-4-6-25(31)30(22)15-17/h4-10,12-13,17,19H,11,14-16H2,1-3H3,(H,28,32)
• InChIKey: KRKLGMBHTDPPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-(4-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]sulfonyl}phenyl)benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-{4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ylsulfonyl]phenyl}benzamide

Database IDs

• PubChem SID: 164249936
• PubChem CID: 16398224

CALCULATED PROPERTIES

• Acid pKa: 10.813267
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5585226
• LogD (pH = 7.4): 1.5583652
• Log P: 1.5585246
• Molar Refractivity: 145.1673 cm^3
• Polarizability: 54.63116 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds