2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C45H52ClN7O8S — CID 67226576

About 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 67226576) has the molecular formula C45H52ClN7O8S and a molecular weight of 886.47 g/mol. Its IUPAC name is 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 67226576
• Molecular Formula: C45H52ClN7O8S
• Molecular Weight: 886.47 g/mol
• Exact Mass: 885.33
• IUPAC Name: 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: CC(=O)Nc1ccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cn1
• InChI: InChI=1S/C45H52ClN7O8S/c1-30(54)49-43-13-9-36(28-48-43)61-42-24-35(52-20-18-51(19-21-52)29-33-14-17-45(2,3)26-39(33)32-4-6-34(46)7-5-32)8-11-38(42)44(55)50-62(58,59)37-10-12-40(41(25-37)53(56)57)47-27-31-15-22-60-23-16-31/h4-13,24-25,28,31,47H,14-23,26-27,29H2,1-3H3,(H,50,55)(H,48,49,54)
• InChIKey: KBPOWMBYRCIWQG-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 185.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.47
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 67226576) is 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is CC(=O)Nc1ccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cn1.

What is the InChIKey of 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is KBPOWMBYRCIWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN7O8S/c1-30(54)49-43-13-9-36(28-48-43)61-42-24-35(52-20-18-51(19-21-52)29-33-14-17-45(2,3)26-39(33)32-4-6-34(46)7-5-32)8-11-38(42)44(55)50-62(58,59)37-10-12-40(41(25-37)53(56)57)47-27-31-15-22-60-23-16-31/h4-13,24-25,28,31,47H,14-23,26-27,29H2,1-3H3,(H,50,55)(H,48,49,54).

What are the key properties of 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 886.47 g/mol, XLogP of 8.14, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 67226576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).