3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C33H39N5O5S — CID 4139264

About 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 4139264) has the molecular formula C33H39N5O5S and a molecular weight of 617.77 g/mol. Its IUPAC name is 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 4139264
• Molecular Formula: C33H39N5O5S
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.27
• IUPAC Name: 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)C3CCCCC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C33H39N5O5S/c1-22(39)34-26-12-14-28(15-13-26)44(42,43)35-29-18-24(33(41)36(2)27-7-4-3-5-8-27)11-16-31(29)37-19-23-17-25(21-37)30-9-6-10-32(40)38(30)20-23/h6,9-16,18,23,25,27,35H,3-5,7-8,17,19-21H2,1-2H3,(H,34,39)
• InChIKey: BNZMCCWRYADLKI-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 120.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 4139264) is 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)C3CCCCC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is BNZMCCWRYADLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5S/c1-22(39)34-26-12-14-28(15-13-26)44(42,43)35-29-18-24(33(41)36(2)27-7-4-3-5-8-27)11-16-31(29)37-19-23-17-25(21-37)30-9-6-10-32(40)38(30)20-23/h6,9-16,18,23,25,27,35H,3-5,7-8,17,19-21H2,1-2H3,(H,34,39).

What are the key properties of 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 617.77 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetamidophenyl)sulfonylamino]-N-cyclohexyl-N-methyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 4139264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).