4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide

C₄₂H₄₆ClN₅O₆S — CID 131976106

About 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide (PubChem CID 131976106) has the molecular formula C₄₂H₄₆ClN₅O₆S and a molecular weight of 784.38 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide
• PubChem CID: 131976106
• Molecular Formula: C₄₂H₄₆ClN₅O₆S
• Molecular Weight: 784.38 g/mol
• Exact Mass: 783.29
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide
• SMILES: COCCNC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)cc2Oc2ccc3[nH]ccc3c2)cc1
• InChI: InChI=1S/C42H46ClN5O6S/c1-42(2)18-16-31(37(26-42)28-4-8-32(43)9-5-28)27-44-20-21-45-33-10-14-36(39(25-33)54-34-11-15-38-30(24-34)17-19-46-38)41(50)48-55(51,52)35-12-6-29(7-13-35)40(49)47-22-23-53-3/h4-15,17,19,24-25,44-46H,16,18,20-23,26-27H2,1-3H3,(H,47,49)(H,48,50)
• InChIKey: OOZJWFWUJULMKH-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 150.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.38
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide (CID 131976106) is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide is COCCNC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)cc2Oc2ccc3[nH]ccc3c2)cc1.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide?

The InChIKey is OOZJWFWUJULMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN5O6S/c1-42(2)18-16-31(37(26-42)28-4-8-32(43)9-5-28)27-44-20-21-45-33-10-14-36(39(25-33)54-34-11-15-38-30(24-34)17-19-46-38)41(50)48-55(51,52)35-12-6-29(7-13-35)40(49)47-22-23-53-3/h4-15,17,19,24-25,44-46H,16,18,20-23,26-27H2,1-3H3,(H,47,49)(H,48,50).

What are the key properties of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide?

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide has a molecular weight of 784.38 g/mol, XLogP of 7.77, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131976106 — identifiers, structure, computed properties (public domain)

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