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

• ChemBase ID: 194530
• Molecular Formular: C22H21N3O5S
• Molecular Mass: 439.48424
• Monoisotopic Mass: 439.12019179
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2occc2)cc1
• Canonical SMILES: O=C(c1ccco1)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H21N3O5S/c26-21-5-1-3-19-16-11-15(13-25(19)21)12-24(14-16)31(28,29)18-8-6-17(7-9-18)23-22(27)20-4-2-10-30-20/h1-10,15-16H,11-14H2,(H,23,27)
• InChIKey: VUEIUPWPQQSBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250440
• PubChem CID: 1748088

CALCULATED PROPERTIES

• Acid pKa: 9.384712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0917312
• LogD (pH = 7.4): 1.0875337
• Log P: 1.0917851
• Molar Refractivity: 118.1686 cm^3
• Polarizability: 43.944553 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds