5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide

C48H59ClN8O7S — CID 131975996

About 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide

5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide (PubChem CID 131975996) has the molecular formula C48H59ClN8O7S and a molecular weight of 927.57 g/mol. Its IUPAC name is 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide.

Molecular Properties

• Compound Name: 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide
• PubChem CID: 131975996
• Molecular Formula: C48H59ClN8O7S
• Molecular Weight: 927.57 g/mol
• Exact Mass: 926.39
• IUPAC Name: 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide
• SMILES: CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(N5CCOCC5)CC4)c([N+](C)([O-])O)c3)c(Oc3cccc4[nH]cnc34)c2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H59ClN8O7S/c1-48(2)20-19-33(40(29-48)32-7-9-34(49)10-8-32)30-50-21-22-51-36-13-17-39(45(27-36)64-44-6-4-5-42-46(44)53-31-52-42)47(58)55-65(61,62)38-16-18-41(43(28-38)57(3,59)60)54-35-11-14-37(15-12-35)56-23-25-63-26-24-56/h4-10,13,16-18,27-28,31,35,37,50-51,54,59H,11-12,14-15,19-26,29-30H2,1-3H3,(H,52,53)(H,55,58)
• InChIKey: NRUWUEOIBRQGGS-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 193.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	927.57
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide?

The IUPAC name of 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide (CID 131975996) is 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide.

What is the SMILES notation for 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide?

The canonical SMILES for 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide is CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(N5CCOCC5)CC4)c([N+](C)([O-])O)c3)c(Oc3cccc4[nH]cnc34)c2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide?

The InChIKey is NRUWUEOIBRQGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59ClN8O7S/c1-48(2)20-19-33(40(29-48)32-7-9-34(49)10-8-32)30-50-21-22-51-36-13-17-39(45(27-36)64-44-6-4-5-42-46(44)53-31-52-42)47(58)55-65(61,62)38-16-18-41(43(28-38)57(3,59)60)54-35-11-14-37(15-12-35)56-23-25-63-26-24-56/h4-10,13,16-18,27-28,31,35,37,50-51,54,59H,11-12,14-15,19-26,29-30H2,1-3H3,(H,52,53)(H,55,58).

What are the key properties of 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide?

5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide has a molecular weight of 927.57 g/mol, XLogP of 8.67, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide is sourced from PubChem (CID 131975996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).