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

C25H25N3O5S — CID 98142191

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

N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide (PubChem CID 98142191) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide
• PubChem CID: 98142191
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C25H25N3O5S/c29-24(17-33-21-5-2-1-3-6-21)26-20-9-11-22(12-10-20)34(31,32)27-14-18-13-19(16-27)23-7-4-8-25(30)28(23)15-18/h1-12,18-19H,13-17H2,(H,26,29)/t18-,19-/m0/s1
• InChIKey: YTZHNUPTEJUHEE-OALUTQOASA-N
• XLogP: 2.67
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide (CID 98142191) is N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide?

The canonical SMILES for N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide?

The InChIKey is YTZHNUPTEJUHEE-OALUTQOASA-N. The full InChI is InChI=1S/C25H25N3O5S/c29-24(17-33-21-5-2-1-3-6-21)26-20-9-11-22(12-10-20)34(31,32)27-14-18-13-19(16-27)23-7-4-8-25(30)28(23)15-18/h1-12,18-19H,13-17H2,(H,26,29)/t18-,19-/m0/s1.

What are the key properties of N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide?

N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide has a molecular weight of 479.56 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 98142191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).