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

C47H54ClN7O7S — CID 67225911

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

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67225911) has the molecular formula C47H54ClN7O7S and a molecular weight of 896.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67225911
• Molecular Formula: C47H54ClN7O7S
• Molecular Weight: 896.51 g/mol
• Exact Mass: 895.35
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)C1
• InChI: InChI=1S/C47H54ClN7O7S/c1-47(2)17-15-38(33-7-9-35(48)10-8-33)34(31-47)32-53-21-23-54(24-22-53)36-11-13-40(45(29-36)62-44-6-3-5-41-39(44)16-19-50-41)46(56)51-63(59,60)37-12-14-42(43(30-37)55(57)58)49-18-4-20-52-25-27-61-28-26-52/h3,5-14,16,19,29-30,49-50H,4,15,17-18,20-28,31-32H2,1-2H3,(H,51,56)
• InChIKey: RIDKQCZGPUZSOL-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 162.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.51
LogP ≤ 5	8.56
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 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide (CID 67225911) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)C1.

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

The InChIKey is RIDKQCZGPUZSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClN7O7S/c1-47(2)17-15-38(33-7-9-35(48)10-8-33)34(31-47)32-53-21-23-54(24-22-53)36-11-13-40(45(29-36)62-44-6-3-5-41-39(44)16-19-50-41)46(56)51-63(59,60)37-12-14-42(43(30-37)55(57)58)49-18-4-20-52-25-27-61-28-26-52/h3,5-14,16,19,29-30,49-50H,4,15,17-18,20-28,31-32H2,1-2H3,(H,51,56).

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

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 896.51 g/mol, XLogP of 8.56, 15 rotatable bonds, 3 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]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67225911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).