5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide

C46H55ClN8O6S — CID 131976182

About 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide

5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide (PubChem CID 131976182) has the molecular formula C46H55ClN8O6S and a molecular weight of 883.52 g/mol. Its IUPAC name is 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide.

Molecular Properties

• Compound Name: 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide
• PubChem CID: 131976182
• Molecular Formula: C46H55ClN8O6S
• Molecular Weight: 883.52 g/mol
• Exact Mass: 882.37
• IUPAC Name: 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide
• SMILES: CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C5CC5)CC4)c([N+](C)([O-])O)c3)c(Oc3cccc4[nH]ncc34)c2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H55ClN8O6S/c1-46(2)20-17-31(38(27-46)30-7-9-32(47)10-8-30)28-48-21-22-49-34-11-15-37(44(25-34)61-43-6-4-5-40-39(43)29-50-52-40)45(56)53-62(59,60)36-14-16-41(42(26-36)55(3,57)58)51-33-18-23-54(24-19-33)35-12-13-35/h4-11,14-16,25-26,29,33,35,48-49,51,57H,12-13,17-24,27-28H2,1-3H3,(H,50,52)(H,53,56)
• InChIKey: BHQBGBWPRYVKQR-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 183.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	883.52
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide?

The IUPAC name of 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide (CID 131976182) is 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide.

What is the SMILES notation for 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide?

The canonical SMILES for 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide is CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C5CC5)CC4)c([N+](C)([O-])O)c3)c(Oc3cccc4[nH]ncc34)c2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide?

The InChIKey is BHQBGBWPRYVKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN8O6S/c1-46(2)20-17-31(38(27-46)30-7-9-32(47)10-8-30)28-48-21-22-49-34-11-15-37(44(25-34)61-43-6-4-5-40-39(43)29-50-52-40)45(56)53-62(59,60)36-14-16-41(42(26-36)55(3,57)58)51-33-18-23-54(24-19-33)35-12-13-35/h4-11,14-16,25-26,29,33,35,48-49,51,57H,12-13,17-24,27-28H2,1-3H3,(H,50,52)(H,53,56).

What are the key properties of 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide?

5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide has a molecular weight of 883.52 g/mol, XLogP of 8.66, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide is sourced from PubChem (CID 131976182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).