4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide

C40H40ClN5O6S — CID 91194010

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide (PubChem CID 91194010) has the molecular formula C40H40ClN5O6S and a molecular weight of 754.31 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide
• PubChem CID: 91194010
• Molecular Formula: C40H40ClN5O6S
• Molecular Weight: 754.31 g/mol
• Exact Mass: 753.24
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(N)=O)c(Oc4ccc5[nH]ccc5c4)c3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C40H40ClN5O6S/c1-40(2)16-14-28(34(24-40)26-6-8-29(41)9-7-26)25-44-18-20-45(21-19-44)36-13-11-33(39(42)47)37(52-31-10-12-35-27(22-31)15-17-43-35)38(36)53(50,51)32-5-3-4-30(23-32)46(48)49/h3-13,15,17,22-23,43H,14,16,18-21,24-25H2,1-2H3,(H2,42,47)
• InChIKey: VDALLPADYGZEMY-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 151.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.31
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide (CID 91194010) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(N)=O)c(Oc4ccc5[nH]ccc5c4)c3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide?

The InChIKey is VDALLPADYGZEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClN5O6S/c1-40(2)16-14-28(34(24-40)26-6-8-29(41)9-7-26)25-44-18-20-45(21-19-44)36-13-11-33(39(42)47)37(52-31-10-12-35-27(22-31)15-17-43-35)38(36)53(50,51)32-5-3-4-30(23-32)46(48)49/h3-13,15,17,22-23,43H,14,16,18-21,24-25H2,1-2H3,(H2,42,47).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide has a molecular weight of 754.31 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide is sourced from PubChem (CID 91194010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).