4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide

C48H56ClFN6O6S — CID 122622821

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide (PubChem CID 122622821) has the molecular formula C48H56ClFN6O6S and a molecular weight of 899.53 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide
• PubChem CID: 122622821
• Molecular Formula: C48H56ClFN6O6S
• Molecular Weight: 899.53 g/mol
• Exact Mass: 898.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H56ClFN6O6S/c1-48(2)21-18-34(43(31-48)33-10-12-35(49)13-11-33)32-53-24-26-55(27-25-53)39-14-16-42(46(29-39)62-40-9-5-6-36(50)28-40)47(57)52-63(60,61)41-15-17-44(45(30-41)56(58)59)51-37-19-22-54(23-20-37)38-7-3-4-8-38/h5-6,9-17,28-30,37-38,51H,3-4,7-8,18-27,31-32H2,1-2H3,(H,52,57)
• InChIKey: RQQPZPVCXLFQSA-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.53
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
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]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide (CID 122622821) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCCC6)CC5)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]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide?

The InChIKey is RQQPZPVCXLFQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClFN6O6S/c1-48(2)21-18-34(43(31-48)33-10-12-35(49)13-11-33)32-53-24-26-55(27-25-53)39-14-16-42(46(29-39)62-40-9-5-6-36(50)28-40)47(57)52-63(60,61)41-15-17-44(45(30-41)56(58)59)51-37-19-22-54(23-20-37)38-7-3-4-8-38/h5-6,9-17,28-30,37-38,51H,3-4,7-8,18-27,31-32H2,1-2H3,(H,52,57).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide has a molecular weight of 899.53 g/mol, XLogP of 9.90, 13 rotatable bonds, 2 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]-N-[4-[(1-cyclopentylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(3-fluorophenoxy)benzamide is sourced from PubChem (CID 122622821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).