4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C47H65N5O3S2 — CID 158385911

About 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 158385911) has the molecular formula C47H65N5O3S2 and a molecular weight of 812.20 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 158385911
• Molecular Formula: C47H65N5O3S2
• Molecular Weight: 812.20 g/mol
• Exact Mass: 811.45
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• SMILES: CCCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(C56CC(C)(C5)C6)CC(C)(C)CC4)CC3)cc2)cc1C
• InChI: InChI=1S/C47H65N5O3S2/c1-7-22-50(6)23-20-38(31-56-40-11-9-8-10-12-40)48-43-18-17-41(28-35(43)2)57(54,55)49-44(53)36-13-15-39(16-14-36)52-26-24-51(25-27-52)30-37-19-21-45(3,4)29-42(37)47-32-46(5,33-47)34-47/h8-18,28,38,48H,7,19-27,29-34H2,1-6H3,(H,49,53)/t38-,46?,47?/m1/s1
• InChIKey: JXGREJOJAJRSRO-OHEVHUPASA-N
• XLogP: 9.24
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.20
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 158385911) is 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is CCCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(C56CC(C)(C5)C6)CC(C)(C)CC4)CC3)cc2)cc1C.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is JXGREJOJAJRSRO-OHEVHUPASA-N. The full InChI is InChI=1S/C47H65N5O3S2/c1-7-22-50(6)23-20-38(31-56-40-11-9-8-10-12-40)48-43-18-17-41(28-35(43)2)57(54,55)49-44(53)36-13-15-39(16-14-36)52-26-24-51(25-27-52)30-37-19-21-45(3,4)29-42(37)47-32-46(5,33-47)34-47/h8-18,28,38,48H,7,19-27,29-34H2,1-6H3,(H,49,53)/t38-,46?,47?/m1/s1.

What are the key properties of 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 812.20 g/mol, XLogP of 9.24, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(propyl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 158385911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).