4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide

C46H59ClF3N5O4S3 — CID 142622562

About 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide

4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide (PubChem CID 142622562) has the molecular formula C46H59ClF3N5O4S3 and a molecular weight of 934.66 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide
• PubChem CID: 142622562
• Molecular Formula: C46H59ClF3N5O4S3
• Molecular Weight: 934.66 g/mol
• Exact Mass: 933.34
• IUPAC Name: 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide
• SMILES: C=C(CCCl)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)c4ccc(NC(CCN5CCCCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CC(C)(C)CC1
• InChI: InChI=1S/C46H59ClF3N5O4S3/c1-34(19-22-47)41-18-21-45(2,3)31-36(41)32-54-26-28-55(29-27-54)38-14-12-35(13-15-38)44(56)52-61(57)40-16-17-42(43(30-40)62(58,59)46(48,49)50)51-37(20-25-53-23-8-5-9-24-53)33-60-39-10-6-4-7-11-39/h4,6-7,10-17,30,37,51H,1,5,8-9,18-29,31-33H2,2-3H3,(H,52,56)
• InChIKey: PRKBBBKZYCVRJR-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.66
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide (CID 142622562) is 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide is C=C(CCCl)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)c4ccc(NC(CCN5CCCCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CC(C)(C)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide?

The InChIKey is PRKBBBKZYCVRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59ClF3N5O4S3/c1-34(19-22-47)41-18-21-45(2,3)31-36(41)32-54-26-28-55(29-27-54)38-14-12-35(13-15-38)44(56)52-61(57)40-16-17-42(43(30-40)62(58,59)46(48,49)50)51-37(20-25-53-23-8-5-9-24-53)33-60-39-10-6-4-7-11-39/h4,6-7,10-17,30,37,51H,1,5,8-9,18-29,31-33H2,2-3H3,(H,52,56).

What are the key properties of 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide?

4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide has a molecular weight of 934.66 g/mol, XLogP of 9.70, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorobut-1-en-2-yl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide is sourced from PubChem (CID 142622562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).