4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide

C45H52ClFN6O7S — CID 67226532

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67226532) has the molecular formula C45H52ClFN6O7S and a molecular weight of 875.46 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67226532
• Molecular Formula: C45H52ClFN6O7S
• Molecular Weight: 875.46 g/mol
• Exact Mass: 874.33
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(CO)CCNCC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H52ClFN6O7S/c1-44(2)15-14-32(39(27-44)31-6-8-33(46)9-7-31)28-51-20-22-52(23-21-51)35-10-12-38(42(25-35)60-36-5-3-4-34(47)24-36)43(55)50-61(58,59)37-11-13-40(41(26-37)53(56)57)49-29-45(30-54)16-18-48-19-17-45/h3-13,24-26,48-49,54H,14-23,27-30H2,1-2H3,(H,50,55)
• InChIKey: OSHYUOAHZJFUCW-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 166.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.46
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
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-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 67226532) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(CO)CCNCC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4)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-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is OSHYUOAHZJFUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClFN6O7S/c1-44(2)15-14-32(39(27-44)31-6-8-33(46)9-7-31)28-51-20-22-52(23-21-51)35-10-12-38(42(25-35)60-36-5-3-4-34(47)24-36)43(55)50-61(58,59)37-11-13-40(41(26-37)53(56)57)49-29-45(30-54)16-18-48-19-17-45/h3-13,24-26,48-49,54H,14-23,27-30H2,1-2H3,(H,50,55).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 875.46 g/mol, XLogP of 7.86, 14 rotatable bonds, 4 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-(3-fluorophenoxy)-N-[4-[[4-(hydroxymethyl)piperidin-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67226532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).