1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

C19H28N4O4S — CID 7673685

About 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (PubChem CID 7673685) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• PubChem CID: 7673685
• Molecular Formula: C19H28N4O4S
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.18
• IUPAC Name: 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• SMILES: CS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)NC3CCCCC3)c(=O)n1C2
• InChI: InChI=1S/C19H28N4O4S/c1-28(26,27)22-10-13-9-14(12-22)17-8-7-16(18(24)23(17)11-13)21-19(25)20-15-5-3-2-4-6-15/h7-8,13-15H,2-6,9-12H2,1H3,(H2,20,21,25)/t13-,14+/m0/s1
• InChIKey: YYXHVPHOOKIWIL-UONOGXRCSA-N
• XLogP: 1.68
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The IUPAC name of 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (CID 7673685) is 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

What is the SMILES notation for 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The canonical SMILES for 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is CS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)NC3CCCCC3)c(=O)n1C2.

What is the InChIKey of 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The InChIKey is YYXHVPHOOKIWIL-UONOGXRCSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-28(26,27)22-10-13-9-14(12-22)17-8-7-16(18(24)23(17)11-13)21-19(25)20-15-5-3-2-4-6-15/h7-8,13-15H,2-6,9-12H2,1H3,(H2,20,21,25)/t13-,14+/m0/s1.

What are the key properties of 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea has a molecular weight of 408.52 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is sourced from PubChem (CID 7673685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).