N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide

C22H27N3O5S — CID 9391205

About N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide

N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide (PubChem CID 9391205) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide
• PubChem CID: 9391205
• Molecular Formula: C22H27N3O5S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.17
• IUPAC Name: N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)COc3ccccc3)C1)C2
• InChI: InChI=1S/C22H27N3O5S/c1-2-10-31(28,29)23-19-8-9-20(26)25-13-16-11-17(22(19)25)14-24(12-16)21(27)15-30-18-6-4-3-5-7-18/h3-9,16-17,23H,2,10-15H2,1H3/t16-,17+/m0/s1
• InChIKey: MUZREEQPHDJAPA-DLBZAZTESA-N
• XLogP: 2.02
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide?

The IUPAC name of N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide (CID 9391205) is N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide.

What is the SMILES notation for N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide?

The canonical SMILES for N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)COc3ccccc3)C1)C2.

What is the InChIKey of N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide?

The InChIKey is MUZREEQPHDJAPA-DLBZAZTESA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-2-10-31(28,29)23-19-8-9-20(26)25-13-16-11-17(22(19)25)14-24(12-16)21(27)15-30-18-6-4-3-5-7-18/h3-9,16-17,23H,2,10-15H2,1H3/t16-,17+/m0/s1.

What are the key properties of N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide?

N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide has a molecular weight of 445.54 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 9391205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).