2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide

C43H50Cl2N6O6S — CID 67226398

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

2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67226398) has the molecular formula C43H50Cl2N6O6S and a molecular weight of 849.88 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67226398
• Molecular Formula: C43H50Cl2N6O6S
• Molecular Weight: 849.88 g/mol
• Exact Mass: 848.29
• IUPAC Name: 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccccc2Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H50Cl2N6O6S/c1-43(2)19-18-31(36(28-43)30-10-12-32(44)13-11-30)29-49-22-24-50(25-23-49)33-14-16-35(41(26-33)57-40-9-6-5-8-37(40)45)42(52)47-58(55,56)34-15-17-38(39(27-34)51(53)54)46-20-7-21-48(3)4/h5-6,8-17,26-27,46H,7,18-25,28-29H2,1-4H3,(H,47,52)
• InChIKey: KXMPTEZIWZJEJF-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.88
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide (CID 67226398) is 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]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-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide is CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccccc2Cl)cc1[N+](=O)[O-].

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

The InChIKey is KXMPTEZIWZJEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50Cl2N6O6S/c1-43(2)19-18-31(36(28-43)30-10-12-32(44)13-11-30)29-49-22-24-50(25-23-49)33-14-16-35(41(26-33)57-40-9-6-5-8-37(40)45)42(52)47-58(55,56)34-15-17-38(39(27-34)51(53)54)46-20-7-21-48(3)4/h5-6,8-17,26-27,46H,7,18-25,28-29H2,1-4H3,(H,47,52).

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

2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 849.88 g/mol, XLogP of 8.96, 15 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67226398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).