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

C23H23N3O5S2 — CID 162807433

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

N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide (PubChem CID 162807433) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide
• PubChem CID: 162807433
• Molecular Formula: C23H23N3O5S2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.11
• IUPAC Name: N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide
• SMILES: O=c1ccc(NS(=O)(=O)c2ccccc2)c2n1C[C@H]1C[C@H]2CN(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C23H23N3O5S2/c27-22-12-11-21(24-32(28,29)19-7-3-1-4-8-19)23-18-13-17(15-26(22)23)14-25(16-18)33(30,31)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16H2/t17-,18-/m0/s1
• InChIKey: NLFUFLIHUYJKQY-ROUUACIJSA-N
• XLogP: 2.46
• TPSA: 105.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide (CID 162807433) is N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide.

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

The canonical SMILES for N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide is O=c1ccc(NS(=O)(=O)c2ccccc2)c2n1C[C@H]1C[C@H]2CN(S(=O)(=O)c2ccccc2)C1.

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

The InChIKey is NLFUFLIHUYJKQY-ROUUACIJSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c27-22-12-11-21(24-32(28,29)19-7-3-1-4-8-19)23-18-13-17(15-26(22)23)14-25(16-18)33(30,31)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16H2/t17-,18-/m0/s1.

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

N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide has a molecular weight of 485.59 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide is sourced from PubChem (CID 162807433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).