N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide

C26H34N4O4S — CID 3545172

About N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide

N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide (PubChem CID 3545172) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 3545172
• Molecular Formula: C26H34N4O4S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.23
• IUPAC Name: N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)CC2CC3CN(CC3CCCCC3)C2)cc1
• InChI: InChI=1S/C26H34N4O4S/c1-18(31)27-22-7-9-23(10-8-22)35(33,34)28-24-11-12-25-21-13-20(16-30(25)26(24)32)15-29(17-21)14-19-5-3-2-4-6-19/h7-12,19-21,28H,2-6,13-17H2,1H3,(H,27,31)
• InChIKey: XJDXYUHGLVKOHJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide (CID 3545172) is N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)CC2CC3CN(CC3CCCCC3)C2)cc1.

What is the InChIKey of N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide?

The InChIKey is XJDXYUHGLVKOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-18(31)27-22-7-9-23(10-8-22)35(33,34)28-24-11-12-25-21-13-20(16-30(25)26(24)32)15-29(17-21)14-19-5-3-2-4-6-19/h7-12,19-21,28H,2-6,13-17H2,1H3,(H,27,31).

What are the key properties of N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide?

N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 498.65 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3545172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).