2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide

C44H48ClN7O8S — CID 67227075

About 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide

2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67227075) has the molecular formula C44H48ClN7O8S and a molecular weight of 870.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67227075
• Molecular Formula: C44H48ClN7O8S
• Molecular Weight: 870.43 g/mol
• Exact Mass: 869.30
• IUPAC Name: 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C44H48ClN7O8S/c1-44(2)15-14-30(36(24-44)29-6-8-31(45)9-7-29)26-50-16-18-51(19-17-50)32-10-12-35(41(22-32)60-40-5-3-4-38-42(40)48-28-47-38)43(53)49-61(56,57)34-11-13-37(39(23-34)52(54)55)46-25-33-27-58-20-21-59-33/h3-13,22-23,28,33,46H,14-21,24-27H2,1-2H3,(H,47,48)(H,49,53)
• InChIKey: UZVXJUUTDBPGFF-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 181.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.43
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide (CID 67227075) is 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is UZVXJUUTDBPGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClN7O8S/c1-44(2)15-14-30(36(24-44)29-6-8-31(45)9-7-29)26-50-16-18-51(19-17-50)32-10-12-35(41(22-32)60-40-5-3-4-38-42(40)48-28-47-38)43(53)49-61(56,57)34-11-13-37(39(23-34)52(54)55)46-25-33-27-58-20-21-59-33/h3-13,22-23,28,33,46H,14-21,24-27H2,1-2H3,(H,47,48)(H,49,53).

What are the key properties of 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide?

2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 870.43 g/mol, XLogP of 7.65, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67227075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).