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

C20H25N3O5S2 — CID 162807514

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

N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide (PubChem CID 162807514) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 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]propane-1-sulfonamide.

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]propane-1-sulfonamide
• PubChem CID: 162807514
• Molecular Formula: C20H25N3O5S2
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.12
• IUPAC Name: N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-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(S(=O)(=O)c3ccccc3)C1)C2
• InChI: InChI=1S/C20H25N3O5S2/c1-2-10-29(25,26)21-18-8-9-19(24)23-13-15-11-16(20(18)23)14-22(12-15)30(27,28)17-6-4-3-5-7-17/h3-9,15-16,21H,2,10-14H2,1H3/t15-,16-/m0/s1
• InChIKey: CIKWPGQIZPBUIS-HOTGVXAUSA-N
• XLogP: 1.81
• TPSA: 105.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	1.81
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]propane-1-sulfonamide?

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]propane-1-sulfonamide (CID 162807514) is N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide.

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]propane-1-sulfonamide?

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]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(=O)n2c1[C@H]1C[C@@H](CN(S(=O)(=O)c3ccccc3)C1)C2.

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]propane-1-sulfonamide?

The InChIKey is CIKWPGQIZPBUIS-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-2-10-29(25,26)21-18-8-9-19(24)23-13-15-11-16(20(18)23)14-22(12-15)30(27,28)17-6-4-3-5-7-17/h3-9,15-16,21H,2,10-14H2,1H3/t15-,16-/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]propane-1-sulfonamide?

N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide has a molecular weight of 451.57 g/mol, XLogP of 1.81, 6 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]propane-1-sulfonamide is sourced from PubChem (CID 162807514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).