4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide

C47H54ClN7O6S — CID 46235097

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 46235097) 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-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 46235097
• 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-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: Cc1cc2cc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c([N+](=O)[O-])c3)ccc2[nH]1
• InChI: InChI=1S/C47H54ClN7O6S/c1-31-25-34-26-38(10-13-42(34)49-31)61-45-27-37(54-23-21-53(22-24-54)30-33-15-18-47(2,3)29-41(33)32-5-7-35(48)8-6-32)9-12-40(45)46(56)51-62(59,60)39-11-14-43(44(28-39)55(57)58)50-36-16-19-52(4)20-17-36/h5-14,25-28,36,49-50H,15-24,29-30H2,1-4H3,(H,51,56)
• InChIKey: OVTWVANWNIQEEJ-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 153.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.51
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 46235097) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide is Cc1cc2cc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c([N+](=O)[O-])c3)ccc2[nH]1.

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

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

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 880.51 g/mol, XLogP of 9.24, 12 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-[(2-methyl-1H-indol-5-yl)oxy]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 46235097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).