4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide

C46H50ClN9O8S — CID 162470602

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide (PubChem CID 162470602) has the molecular formula C46H50ClN9O8S and a molecular weight of 924.48 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide
• PubChem CID: 162470602
• Molecular Formula: C46H50ClN9O8S
• Molecular Weight: 924.48 g/mol
• Exact Mass: 923.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide
• SMILES: Cn1c(=O)c2cc3[nH]ccc3nc2n1-c1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2COCCO2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C46H50ClN9O8S/c1-46(2)14-12-30(37(25-46)29-4-6-31(47)7-5-29)27-53-16-18-54(19-17-53)32-8-10-35(41(22-32)55-43-36(45(58)52(55)3)24-40-38(50-43)13-15-48-40)44(57)51-65(61,62)34-9-11-39(42(23-34)56(59)60)49-26-33-28-63-20-21-64-33/h4-11,13,15,22-24,33,48-49H,12,14,16-21,25-28H2,1-3H3,(H,51,57)
• InChIKey: RQPOUPVQKJAQJN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 198.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.48
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide (CID 162470602) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide is Cn1c(=O)c2cc3[nH]ccc3nc2n1-c1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2COCCO2)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide?

The InChIKey is RQPOUPVQKJAQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN9O8S/c1-46(2)14-12-30(37(25-46)29-4-6-31(47)7-5-29)27-53-16-18-54(19-17-53)32-8-10-35(41(22-32)55-43-36(45(58)52(55)3)24-40-38(50-43)13-15-48-40)44(57)51-65(61,62)34-9-11-39(42(23-34)56(59)60)49-26-33-28-63-20-21-64-33/h4-11,13,15,22-24,33,48-49H,12,14,16-21,25-28H2,1-3H3,(H,51,57).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide has a molecular weight of 924.48 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(5-methyl-6-oxo-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraen-4-yl)benzamide is sourced from PubChem (CID 162470602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).