4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide

C46H55ClN6O6S2 — CID 77220758

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 77220758) has the molecular formula C46H55ClN6O6S2 and a molecular weight of 887.57 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 77220758
• Molecular Formula: C46H55ClN6O6S2
• Molecular Weight: 887.57 g/mol
• Exact Mass: 886.33
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCOCC5)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)C1
• InChI: InChI=1S/C46H55ClN6O6S2/c1-46(2)20-18-42(34-8-12-37(47)13-9-34)36(31-46)32-51-22-24-52(25-23-51)39-14-10-35(11-15-39)45(54)49-61(57,58)41-16-17-43(44(30-41)53(55)56)48-38(19-21-50-26-28-59-29-27-50)33-60-40-6-4-3-5-7-40/h3-17,30,38,48H,18-29,31-33H2,1-2H3,(H,49,54)
• InChIKey: DELXKQUNQDVDIA-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.57
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 77220758) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCOCC5)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is DELXKQUNQDVDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN6O6S2/c1-46(2)20-18-42(34-8-12-37(47)13-9-34)36(31-46)32-51-22-24-52(25-23-51)39-14-10-35(11-15-39)45(54)49-61(57,58)41-16-17-43(44(30-41)53(55)56)48-38(19-21-50-26-28-59-29-27-50)33-60-40-6-4-3-5-7-40/h3-17,30,38,48H,18-29,31-33H2,1-2H3,(H,49,54).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 887.57 g/mol, XLogP of 8.45, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 77220758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).