4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide

C47H54ClN7O6S — CID 67226422

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide (PubChem CID 67226422) has the molecular formula C47H54ClN7O6S and a molecular weight of 880.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide
• PubChem CID: 67226422
• Molecular Formula: C47H54ClN7O6S
• Molecular Weight: 880.51 g/mol
• Exact Mass: 879.35
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCCC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C47H54ClN7O6S/c1-47(2)19-17-34(40(31-47)33-9-11-35(48)12-10-33)32-53-25-27-54(28-26-53)36-13-15-39(45(29-36)61-44-8-5-7-41-38(44)18-21-50-41)46(56)51-62(59,60)37-14-16-42(43(30-37)55(57)58)49-20-6-24-52-22-3-4-23-52/h5,7-16,18,21,29-30,49-50H,3-4,6,17,19-20,22-28,31-32H2,1-2H3,(H,51,56)
• InChIKey: IIKYWYNMTFUCFU-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 153.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.51
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
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 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide (CID 67226422) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCCC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1.

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

The InChIKey is IIKYWYNMTFUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClN7O6S/c1-47(2)19-17-34(40(31-47)33-9-11-35(48)12-10-33)32-53-25-27-54(28-26-53)36-13-15-39(45(29-36)61-44-8-5-7-41-38(44)18-21-50-41)46(56)51-62(59,60)37-14-16-42(43(30-37)55(57)58)49-20-6-24-52-22-3-4-23-52/h5,7-16,18,21,29-30,49-50H,3-4,6,17,19-20,22-28,31-32H2,1-2H3,(H,51,56).

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide has a molecular weight of 880.51 g/mol, XLogP of 9.32, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 67226422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).