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

C40H39Cl2N5O6S — CID 67228354

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

N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide (PubChem CID 67228354) has the molecular formula C40H39Cl2N5O6S and a molecular weight of 788.75 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
• PubChem CID: 67228354
• Molecular Formula: C40H39Cl2N5O6S
• Molecular Weight: 788.75 g/mol
• Exact Mass: 787.20
• IUPAC Name: N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C40H39Cl2N5O6S/c1-40(2)15-13-28(34(24-40)26-3-5-29(41)6-4-26)25-45-17-19-46(20-18-45)30-7-10-33(38(22-30)53-31-8-12-36-27(21-31)14-16-43-36)39(48)44-54(51,52)32-9-11-35(42)37(23-32)47(49)50/h3-12,14,16,21-23,43H,13,15,17-20,24-25H2,1-2H3,(H,44,48)
• InChIKey: SAPLCFAZPDGEJB-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 137.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.75
LogP ≤ 5	9.08
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 N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide?

The IUPAC name of N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide (CID 67228354) is N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide.

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

The canonical SMILES for N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

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

The InChIKey is SAPLCFAZPDGEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39Cl2N5O6S/c1-40(2)15-13-28(34(24-40)26-3-5-29(41)6-4-26)25-45-17-19-46(20-18-45)30-7-10-33(38(22-30)53-31-8-12-36-27(21-31)14-16-43-36)39(48)44-54(51,52)32-9-11-35(42)37(23-32)47(49)50/h3-12,14,16,21-23,43H,13,15,17-20,24-25H2,1-2H3,(H,44,48).

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

N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide has a molecular weight of 788.75 g/mol, XLogP of 9.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide is sourced from PubChem (CID 67228354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).