1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea

C24H30N4O4S — CID 78524937

About 1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea

1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea (PubChem CID 78524937) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea.

Molecular Properties

• Compound Name: 1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea
• PubChem CID: 78524937
• Molecular Formula: C24H30N4O4S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.20
• IUPAC Name: 1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea
• SMILES: O=C(Nc1ccc(=O)n2c1C1CC(CN(S(=O)(=O)c3ccccc3)C1)C2)NC1CCCCC1
• InChI: InChI=1S/C24H30N4O4S/c29-22-12-11-21(26-24(30)25-19-7-3-1-4-8-19)23-18-13-17(15-28(22)23)14-27(16-18)33(31,32)20-9-5-2-6-10-20/h2,5-6,9-12,17-19H,1,3-4,7-8,13-16H2,(H2,25,26,30)
• InChIKey: BKVZZMBUZJCUIJ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea (CID 78524937) is 1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea.

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

The canonical SMILES for 1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea is O=C(Nc1ccc(=O)n2c1C1CC(CN(S(=O)(=O)c3ccccc3)C1)C2)NC1CCCCC1.

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

The InChIKey is BKVZZMBUZJCUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c29-22-12-11-21(26-24(30)25-19-7-3-1-4-8-19)23-18-13-17(15-28(22)23)14-27(16-18)33(31,32)20-9-5-2-6-10-20/h2,5-6,9-12,17-19H,1,3-4,7-8,13-16H2,(H2,25,26,30).

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

1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea has a molecular weight of 470.60 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-cyclohexylurea is sourced from PubChem (CID 78524937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).