5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide

C47H59ClN8O8S — CID 131975976

About 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide

5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide (PubChem CID 131975976) has the molecular formula C47H59ClN8O8S and a molecular weight of 931.56 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-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine 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-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide
• PubChem CID: 131975976
• Molecular Formula: C47H59ClN8O8S
• Molecular Weight: 931.56 g/mol
• Exact Mass: 930.39
• IUPAC Name: 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide
• SMILES: COCCOCCN1CC[C@@H](Nc2ccc(S(=O)(=O)NC(=O)c3ccc(NCCNCC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)cc3Oc3cccc4[nH]cnc34)cc2[N+](C)([O-])O)C1
• InChI: InChI=1S/C47H59ClN8O8S/c1-47(2)18-16-33(39(28-47)32-8-10-34(48)11-9-32)29-49-19-20-50-35-12-14-38(44(26-35)64-43-7-5-6-41-45(43)52-31-51-41)46(57)54-65(60,61)37-13-15-40(42(27-37)56(3,58)59)53-36-17-21-55(30-36)22-23-63-25-24-62-4/h5-15,26-27,31,36,49-50,53,58H,16-25,28-30H2,1-4H3,(H,51,52)(H,54,57)/t36-/m1/s1
• InChIKey: OLDLBNIBGXAOBH-PSXMRANNSA-N
• XLogP: 7.77
• TPSA: 202.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.56
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine 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-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide (CID 131975976) is 5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine 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-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine 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-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide is COCCOCCN1CC[C@@H](Nc2ccc(S(=O)(=O)NC(=O)c3ccc(NCCNCC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)cc3Oc3cccc4[nH]cnc34)cc2[N+](C)([O-])O)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-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide?

The InChIKey is OLDLBNIBGXAOBH-PSXMRANNSA-N. The full InChI is InChI=1S/C47H59ClN8O8S/c1-47(2)18-16-33(39(28-47)32-8-10-34(48)11-9-32)29-49-19-20-50-35-12-14-38(44(26-35)64-43-7-5-6-41-45(43)52-31-51-41)46(57)54-65(60,61)37-13-15-40(42(27-37)56(3,58)59)53-36-17-21-55(30-36)22-23-63-25-24-62-4/h5-15,26-27,31,36,49-50,53,58H,16-25,28-30H2,1-4H3,(H,51,52)(H,54,57)/t36-/m1/s1.

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-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide?

5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide has a molecular weight of 931.56 g/mol, XLogP of 7.77, 21 rotatable bonds, 6 hydrogen bond donors, and 13 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-2-[[(3R)-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-3-yl]amino]-N-methylbenzeneamine oxide is sourced from PubChem (CID 131975976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).