2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide

C48H58Cl2N6O6S — CID 87316048

About 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide

2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide (PubChem CID 87316048) has the molecular formula C48H58Cl2N6O6S and a molecular weight of 918.00 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide
• PubChem CID: 87316048
• Molecular Formula: C48H58Cl2N6O6S
• Molecular Weight: 918.00 g/mol
• Exact Mass: 916.35
• IUPAC Name: 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide
• SMILES: CN1C(C)(C)CC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1(C)C
• InChI: InChI=1S/C48H58Cl2N6O6S/c1-46(2)21-20-33(39(30-46)32-12-14-34(49)15-13-32)31-54-22-24-55(25-23-54)36-16-18-38(44(26-36)62-43-11-9-8-10-40(43)50)45(57)52-63(60,61)37-17-19-41(42(27-37)56(58)59)51-35-28-47(3,4)53(7)48(5,6)29-35/h8-19,26-27,35,51H,20-25,28-31H2,1-7H3,(H,52,57)
• InChIKey: AXKVBATZWNGBIV-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.00
LogP ≤ 5	10.66
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 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide?

The IUPAC name of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide (CID 87316048) is 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide is CN1C(C)(C)CC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1(C)C.

What is the InChIKey of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide?

The InChIKey is AXKVBATZWNGBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58Cl2N6O6S/c1-46(2)21-20-33(39(30-46)32-12-14-34(49)15-13-32)31-54-22-24-55(25-23-54)36-16-18-38(44(26-36)62-43-11-9-8-10-40(43)50)45(57)52-63(60,61)37-17-19-41(42(27-37)56(58)59)51-35-28-47(3,4)53(7)48(5,6)29-35/h8-19,26-27,35,51H,20-25,28-31H2,1-7H3,(H,52,57).

What are the key properties of 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide?

2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide has a molecular weight of 918.00 g/mol, XLogP of 10.66, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 87316048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).