2-[(2-amino-6-bromo-4-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

C43H49BrClN7O7S — CID 87316446

About 2-[(2-amino-6-bromo-4-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-[(2-amino-6-bromo-4-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 87316446) has the molecular formula C43H49BrClN7O7S and a molecular weight of 923.33 g/mol. Its IUPAC name is 2-[(2-amino-6-bromo-4-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-[(2-amino-6-bromo-4-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: 87316446
• Molecular Formula: C43H49BrClN7O7S
• Molecular Weight: 923.33 g/mol
• Exact Mass: 921.23
• IUPAC Name: 2-[(2-amino-6-bromo-4-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: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(N)nc(Br)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C43H49BrClN7O7S/c1-43(2)14-11-30(36(25-43)29-3-5-31(45)6-4-29)27-50-15-17-51(18-16-50)32-7-9-35(39(21-32)59-33-22-40(44)48-41(46)23-33)42(53)49-60(56,57)34-8-10-37(38(24-34)52(54)55)47-26-28-12-19-58-20-13-28/h3-10,21-24,28,47H,11-20,25-27H2,1-2H3,(H2,46,48)(H,49,53)
• InChIKey: DNNXWOUOURTCHD-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 182.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.33
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-amino-6-bromo-4-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-[(2-amino-6-bromo-4-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 87316446) is 2-[(2-amino-6-bromo-4-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-[(2-amino-6-bromo-4-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-[(2-amino-6-bromo-4-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 CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(N)nc(Br)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[(2-amino-6-bromo-4-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 DNNXWOUOURTCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49BrClN7O7S/c1-43(2)14-11-30(36(25-43)29-3-5-31(45)6-4-29)27-50-15-17-51(18-16-50)32-7-9-35(39(21-32)59-33-22-40(44)48-41(46)23-33)42(53)49-60(56,57)34-8-10-37(38(24-34)52(54)55)47-26-28-12-19-58-20-13-28/h3-10,21-24,28,47H,11-20,25-27H2,1-2H3,(H2,46,48)(H,49,53).

What are the key properties of 2-[(2-amino-6-bromo-4-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-[(2-amino-6-bromo-4-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 923.33 g/mol, XLogP of 8.52, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-6-bromo-4-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 87316446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).