4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide

C50H58ClN7O8S — CID 87315972

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide (PubChem CID 87315972) has the molecular formula C50H58ClN7O8S and a molecular weight of 952.57 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide
• PubChem CID: 87315972
• Molecular Formula: C50H58ClN7O8S
• Molecular Weight: 952.57 g/mol
• Exact Mass: 951.38
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5c4CC(=O)N5)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H58ClN7O8S/c1-50(2)19-18-34(42(31-50)33-6-8-35(51)9-7-33)32-55-20-22-56(23-21-55)38-14-16-40(47(28-38)66-46-5-3-4-43-41(46)30-48(59)53-43)49(60)54-67(63,64)39-15-17-44(45(29-39)58(61)62)52-36-10-12-37(13-11-36)57-24-26-65-27-25-57/h3-9,14-17,28-29,36-37,52H,10-13,18-27,30-32H2,1-2H3,(H,53,59)(H,54,60)
• InChIKey: LXENNOAZDFIMJQ-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 175.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.57
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide (CID 87315972) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5c4CC(=O)N5)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]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide?

The InChIKey is LXENNOAZDFIMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58ClN7O8S/c1-50(2)19-18-34(42(31-50)33-6-8-35(51)9-7-33)32-55-20-22-56(23-21-55)38-14-16-40(47(28-38)66-46-5-3-4-43-41(46)30-48(59)53-43)49(60)54-67(63,64)39-15-17-44(45(29-39)58(61)62)52-36-10-12-37(13-11-36)57-24-26-65-27-25-57/h3-9,14-17,28-29,36-37,52H,10-13,18-27,30-32H2,1-2H3,(H,53,59)(H,54,60).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide has a molecular weight of 952.57 g/mol, XLogP of 8.49, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-2-[(2-oxo-1,3-dihydroindol-4-yl)oxy]benzamide is sourced from PubChem (CID 87315972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).