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-(3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C47H63N5O3S2 — CID 161206710

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-(3-methylazetidin-1-yl)-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-(3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 161206710) has the molecular formula C47H63N5O3S2 and a molecular weight of 810.19 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-(3-methylazetidin-1-yl)-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-(3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 161206710
• Molecular Formula: C47H63N5O3S2
• Molecular Weight: 810.19 g/mol
• Exact Mass: 809.44
• 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-(3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(C56CC(C)(C5)C6)CC(C)(C)CC4)CC3)cc2)ccc1N[C@H](CCN1CC(C)C1)CSc1ccccc1
• InChI: InChI=1S/C47H63N5O3S2/c1-34-27-51(28-34)20-18-38(30-56-40-9-7-6-8-10-40)48-43-16-15-41(25-35(43)2)57(54,55)49-44(53)36-11-13-39(14-12-36)52-23-21-50(22-24-52)29-37-17-19-45(3,4)26-42(37)47-31-46(5,32-47)33-47/h6-16,25,34,38,48H,17-24,26-33H2,1-5H3,(H,49,53)/t38-,46?,47?/m1/s1
• InChIKey: OQWCRODGJGEEPR-OHEVHUPASA-N
• XLogP: 8.85
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.19
LogP ≤ 5	8.85
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-(3-methylazetidin-1-yl)-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-(3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 161206710) 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-(3-methylazetidin-1-yl)-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-(3-methylazetidin-1-yl)-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-(3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(C56CC(C)(C5)C6)CC(C)(C)CC4)CC3)cc2)ccc1N[C@H](CCN1CC(C)C1)CSc1ccccc1.

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-(3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is OQWCRODGJGEEPR-OHEVHUPASA-N. The full InChI is InChI=1S/C47H63N5O3S2/c1-34-27-51(28-34)20-18-38(30-56-40-9-7-6-8-10-40)48-43-16-15-41(25-35(43)2)57(54,55)49-44(53)36-11-13-39(14-12-36)52-23-21-50(22-24-52)29-37-17-19-45(3,4)26-42(37)47-31-46(5,32-47)33-47/h6-16,25,34,38,48H,17-24,26-33H2,1-5H3,(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-(3-methylazetidin-1-yl)-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-(3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 810.19 g/mol, XLogP of 8.85, 15 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-(3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 161206710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).