4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide

C44H50ClFN6O7S — CID 46235860

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide (PubChem CID 46235860) has the molecular formula C44H50ClFN6O7S and a molecular weight of 861.44 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 46235860
• Molecular Formula: C44H50ClFN6O7S
• Molecular Weight: 861.44 g/mol
• Exact Mass: 860.31
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C44H50ClFN6O7S/c1-44(2)16-15-32(37(29-44)31-7-9-33(45)10-8-31)30-50-19-21-51(22-20-50)34-11-13-36(42(27-34)59-41-6-4-3-5-38(41)46)43(53)48-60(56,57)35-12-14-39(40(28-35)52(54)55)47-17-18-49-23-25-58-26-24-49/h3-14,27-28,47H,15-26,29-30H2,1-2H3,(H,48,53)
• InChIKey: MOZKIBRJBOUYEF-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 146.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.44
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
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-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide (CID 46235860) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-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-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4F)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-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is MOZKIBRJBOUYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClFN6O7S/c1-44(2)16-15-32(37(29-44)31-7-9-33(45)10-8-31)30-50-19-21-51(22-20-50)34-11-13-36(42(27-34)59-41-6-4-3-5-38(41)46)43(53)48-60(56,57)35-12-14-39(40(28-35)52(54)55)47-17-18-49-23-25-58-26-24-49/h3-14,27-28,47H,15-26,29-30H2,1-2H3,(H,48,53).

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 861.44 g/mol, XLogP of 7.83, 14 rotatable bonds, 2 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-(2-fluorophenoxy)-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 46235860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).