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

• ChemBase ID: 188941
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H21N3O4S/c1-13(23)20-16-5-7-17(8-6-16)27(25,26)21-10-14-9-15(12-21)18-3-2-4-19(24)22(18)11-14/h2-8,14-15H,9-12H2,1H3,(H,20,23)/t14-,15-/m0/s1
• InChIKey: MZKOJZUWFLDRIC-GJZGRUSLSA-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)acetamide
• 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}acetamide

Database IDs

• PubChem SID: 164244851
• PubChem CID: 1789098

CALCULATED PROPERTIES

• Acid pKa: 13.478556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17736392
• LogD (pH = 7.4): 0.1773636
• Log P: 0.17736395
• Molar Refractivity: 105.1072 cm^3
• Polarizability: 39.32265 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds