4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide

C20H22ClN3O4S — CID 92919007

About 4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide

4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide (PubChem CID 92919007) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide
• PubChem CID: 92919007
• Molecular Formula: C20H22ClN3O4S
• Molecular Weight: 435.93 g/mol
• Exact Mass: 435.10
• IUPAC Name: 4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide
• SMILES: C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C20H22ClN3O4S/c1-13(22-29(27,28)17-7-5-16(21)6-8-17)20(26)23-10-14-9-15(12-23)18-3-2-4-19(25)24(18)11-14/h2-8,13-15,22H,9-12H2,1H3/t13-,14-,15+/m1/s1
• InChIKey: GGBYNLHNGPXDBB-KFWWJZLASA-N
• XLogP: 1.81
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.93
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide (CID 92919007) is 4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide is C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

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

The InChIKey is GGBYNLHNGPXDBB-KFWWJZLASA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-13(22-29(27,28)17-7-5-16(21)6-8-17)20(26)23-10-14-9-15(12-23)18-3-2-4-19(25)24(18)11-14/h2-8,13-15,22H,9-12H2,1H3/t13-,14-,15+/m1/s1.

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

4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide has a molecular weight of 435.93 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 92919007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).