4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide

C50H57ClFN7O7S — CID 87315735

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 87315735) has the molecular formula C50H57ClFN7O7S and a molecular weight of 954.57 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 87315735
• Molecular Formula: C50H57ClFN7O7S
• Molecular Weight: 954.57 g/mol
• Exact Mass: 953.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H57ClFN7O7S/c1-50(2)17-11-35(42(31-50)33-3-5-36(51)6-4-33)32-56-21-23-58(24-22-56)39-7-9-41(47(28-39)66-48-27-34-12-18-53-45(34)30-43(48)52)49(60)55-67(63,64)40-8-10-44(46(29-40)59(61)62)54-37-13-19-57(20-14-37)38-15-25-65-26-16-38/h3-10,12,18,27-30,37-38,53-54H,11,13-17,19-26,31-32H2,1-2H3,(H,55,60)
• InChIKey: GDHFADVVJHHUHV-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 162.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.57
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide (CID 87315735) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)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-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is GDHFADVVJHHUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57ClFN7O7S/c1-50(2)17-11-35(42(31-50)33-3-5-36(51)6-4-33)32-56-21-23-58(24-22-56)39-7-9-41(47(28-39)66-48-27-34-12-18-53-45(34)30-43(48)52)49(60)55-67(63,64)40-8-10-44(46(29-40)59(61)62)54-37-13-19-57(20-14-37)38-15-25-65-26-16-38/h3-10,12,18,27-30,37-38,53-54H,11,13-17,19-26,31-32H2,1-2H3,(H,55,60).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 954.57 g/mol, XLogP of 9.62, 13 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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 87315735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).