5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide

C45H56ClN7O7S — CID 131976155

About 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide

5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide (PubChem CID 131976155) has the molecular formula C45H56ClN7O7S and a molecular weight of 874.50 g/mol. Its IUPAC name is 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide.

Molecular Properties

• Compound Name: 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide
• PubChem CID: 131976155
• Molecular Formula: C45H56ClN7O7S
• Molecular Weight: 874.50 g/mol
• Exact Mass: 873.37
• IUPAC Name: 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide
• SMILES: CC(NCCNc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCCNCCO)c([N+](C)([O-])O)c2)c(Oc2ccc3[nH]ccc3c2)c1)C1=C(c2ccc(Cl)cc2)CC(C)(C)CC1
• InChI: InChI=1S/C45H56ClN7O7S/c1-30(37-16-18-45(2,3)29-39(37)31-6-8-33(46)9-7-31)48-22-23-49-34-10-13-38(43(27-34)60-35-11-14-40-32(26-35)17-21-51-40)44(55)52-61(58,59)36-12-15-41(42(28-36)53(4,56)57)50-20-5-19-47-24-25-54/h6-15,17,21,26-28,30,47-51,54,56H,5,16,18-20,22-25,29H2,1-4H3,(H,52,55)
• InChIKey: AQTSTJDTOSKXEY-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 199.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	874.50
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	8
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-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide?

The IUPAC name of 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide (CID 131976155) is 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide.

What is the SMILES notation for 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide?

The canonical SMILES for 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide is CC(NCCNc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCCNCCO)c([N+](C)([O-])O)c2)c(Oc2ccc3[nH]ccc3c2)c1)C1=C(c2ccc(Cl)cc2)CC(C)(C)CC1.

What is the InChIKey of 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide?

The InChIKey is AQTSTJDTOSKXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56ClN7O7S/c1-30(37-16-18-45(2,3)29-39(37)31-6-8-33(46)9-7-31)48-22-23-49-34-10-13-38(43(27-34)60-35-11-14-40-32(26-35)17-21-51-40)44(55)52-61(58,59)36-12-15-41(42(28-36)53(4,56)57)50-20-5-19-47-24-25-54/h6-15,17,21,26-28,30,47-51,54,56H,5,16,18-20,22-25,29H2,1-4H3,(H,52,55).

What are the key properties of 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide?

5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide has a molecular weight of 874.50 g/mol, XLogP of 7.99, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethylamino]ethylamino]-2-(1H-indol-5-yloxy)benzoyl]sulfamoyl]-N-hydroxy-2-[3-(2-hydroxyethylamino)propylamino]-N-methylbenzeneamine oxide is sourced from PubChem (CID 131976155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).