2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide

C45H51Cl2N7O7S — CID 87315804

About 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide

2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide (PubChem CID 87315804) has the molecular formula C45H51Cl2N7O7S and a molecular weight of 904.92 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide
• PubChem CID: 87315804
• Molecular Formula: C45H51Cl2N7O7S
• Molecular Weight: 904.92 g/mol
• Exact Mass: 903.29
• IUPAC Name: 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCNC(=O)C5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H51Cl2N7O7S/c1-45(2)17-16-32(37(28-45)31-8-10-33(46)11-9-31)29-52-22-24-53(25-23-52)34-12-14-36(42(26-34)61-41-7-4-3-6-38(41)47)44(56)50-62(59,60)35-13-15-39(40(27-35)54(57)58)48-18-5-20-51-21-19-49-43(55)30-51/h3-4,6-15,26-27,48H,5,16-25,28-30H2,1-2H3,(H,49,55)(H,50,56)
• InChIKey: XWBNMMZYWCPYLT-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 166.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.92
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide?

The IUPAC name of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide (CID 87315804) is 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide?

The canonical SMILES for 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCNC(=O)C5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide?

The InChIKey is XWBNMMZYWCPYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51Cl2N7O7S/c1-45(2)17-16-32(37(28-45)31-8-10-33(46)11-9-31)29-52-22-24-53(25-23-52)34-12-14-36(42(26-34)61-41-7-4-3-6-38(41)47)44(56)50-62(59,60)35-13-15-39(40(27-35)54(57)58)48-18-5-20-51-21-19-49-43(55)30-51/h3-4,6-15,26-27,48H,5,16-25,28-30H2,1-2H3,(H,49,55)(H,50,56).

What are the key properties of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide?

2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide has a molecular weight of 904.92 g/mol, XLogP of 7.83, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 87315804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).