4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C46H60F3N5O6S3 — CID 155238936

About 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 155238936) has the molecular formula C46H60F3N5O6S3 and a molecular weight of 932.21 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 155238936
• Molecular Formula: C46H60F3N5O6S3
• Molecular Weight: 932.21 g/mol
• Exact Mass: 931.37
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: C=C(C)CCC1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C46H60F3N5O6S3/c1-34(2)10-11-36-31-45(3,4)20-18-37(36)32-53-22-24-54(25-23-53)39-14-12-35(13-15-39)44(55)51-63(58,59)41-16-17-42(43(30-41)62(56,57)46(47,48)49)50-38(19-21-52-26-28-60-29-27-52)33-61-40-8-6-5-7-9-40/h5-9,12-17,30,38,50H,1,10-11,18-29,31-33H2,2-4H3,(H,51,55)/t38-/m1/s1
• InChIKey: JTLILCHWNSEEEP-KXQOOQHDSA-N
• XLogP: 8.38
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.21
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 155238936) is 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is C=C(C)CCC1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CCC(C)(C)C1.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is JTLILCHWNSEEEP-KXQOOQHDSA-N. The full InChI is InChI=1S/C46H60F3N5O6S3/c1-34(2)10-11-36-31-45(3,4)20-18-37(36)32-53-22-24-54(25-23-53)39-14-12-35(13-15-39)44(55)51-63(58,59)41-16-17-42(43(30-41)62(56,57)46(47,48)49)50-38(19-21-52-26-28-60-29-27-52)33-61-40-8-6-5-7-9-40/h5-9,12-17,30,38,50H,1,10-11,18-29,31-33H2,2-4H3,(H,51,55)/t38-/m1/s1.

What are the key properties of 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 932.21 g/mol, XLogP of 8.38, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 155238936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).