4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide

C50H57ClFN7O6S — CID 87315904

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide (PubChem CID 87315904) has the molecular formula C50H57ClFN7O6S and a molecular weight of 938.57 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide
• PubChem CID: 87315904
• Molecular Formula: C50H57ClFN7O6S
• Molecular Weight: 938.57 g/mol
• Exact Mass: 937.38
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3F)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H57ClFN7O6S/c1-50(2)19-13-35(42(31-50)33-3-5-36(51)6-4-33)32-56-23-25-58(26-24-56)45-12-9-41(48(47(45)52)65-39-7-10-43-34(29-39)14-20-53-43)49(60)55-66(63)40-8-11-44(46(30-40)59(61)62)54-37-15-21-57(22-16-37)38-17-27-64-28-18-38/h3-12,14,20,29-30,37-38,53-54H,13,15-19,21-28,31-32H2,1-2H3,(H,55,60)
• InChIKey: RJESZUFFYYEJIX-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 145.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.57
LogP ≤ 5	9.95
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]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide (CID 87315904) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3F)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]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide?

The InChIKey is RJESZUFFYYEJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57ClFN7O6S/c1-50(2)19-13-35(42(31-50)33-3-5-36(51)6-4-33)32-56-23-25-58(26-24-56)45-12-9-41(48(47(45)52)65-39-7-10-43-34(29-39)14-20-53-43)49(60)55-66(63)40-8-11-44(46(30-40)59(61)62)54-37-15-21-57(22-16-37)38-17-27-64-28-18-38/h3-12,14,20,29-30,37-38,53-54H,13,15-19,21-28,31-32H2,1-2H3,(H,55,60).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide has a molecular weight of 938.57 g/mol, XLogP of 9.95, 13 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]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide is sourced from PubChem (CID 87315904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).