4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide

C43H46ClFN6O6S — CID 67228011

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide (PubChem CID 67228011) has the molecular formula C43H46ClFN6O6S and a molecular weight of 829.40 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide
• PubChem CID: 67228011
• Molecular Formula: C43H46ClFN6O6S
• Molecular Weight: 829.40 g/mol
• Exact Mass: 828.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide
• SMILES: COCCNc1ccc(S(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cc3cc[nH]c3cc2F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H46ClFN6O6S/c1-43(2)14-12-30(35(26-43)28-4-6-31(44)7-5-28)27-49-17-19-50(20-18-49)32-8-10-34(40(23-32)57-41-22-29-13-15-46-38(29)25-36(41)45)42(52)48-58(55)33-9-11-37(47-16-21-56-3)39(24-33)51(53)54/h4-11,13,15,22-25,46-47H,12,14,16-21,26-27H2,1-3H3,(H,48,52)
• InChIKey: PDBBICASJNIKIF-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 142.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.40
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide (CID 67228011) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide is COCCNc1ccc(S(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cc3cc[nH]c3cc2F)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide?

The InChIKey is PDBBICASJNIKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClFN6O6S/c1-43(2)14-12-30(35(26-43)28-4-6-31(44)7-5-28)27-49-17-19-50(20-18-49)32-8-10-34(40(23-32)57-41-22-29-13-15-46-38(29)25-36(41)45)42(52)48-58(55)33-9-11-37(47-16-21-56-3)39(24-33)51(53)54/h4-11,13,15,22-25,46-47H,12,14,16-21,26-27H2,1-3H3,(H,48,52).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide has a molecular weight of 829.40 g/mol, XLogP of 8.96, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfinylbenzamide is sourced from PubChem (CID 67228011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).