1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane

C50H63ClF3N5O5S3 — CID 158055750

About 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane

1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane (PubChem CID 158055750) has the molecular formula C50H63ClF3N5O5S3 and a molecular weight of 1002.73 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane
• PubChem CID: 158055750
• Molecular Formula: C50H63ClF3N5O5S3
• Molecular Weight: 1002.73 g/mol
• Exact Mass: 1001.36
• IUPAC Name: 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane
• SMILES: C.CN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)CC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C49H59ClF3N5O5S3.CH4/c1-48(2)21-19-44(36-9-13-39(50)14-10-36)38(32-48)33-57-27-29-58(30-28-57)41-15-11-37(12-16-41)46(59)35-65(60,61)43-17-18-45(47(31-43)66(62,63)49(51,52)53)54-40(34-64-42-7-5-4-6-8-42)20-22-56-25-23-55(3)24-26-56;/h4-18,31,40,54H,19-30,32-35H2,1-3H3;1H4/t40-;/m1./s1
• InChIKey: FKALMPHOFMIULP-YPMTVOEDSA-N
• XLogP: 9.92
• TPSA: 110.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.73
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane?

The IUPAC name of 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane (CID 158055750) is 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane.

What is the SMILES notation for 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane?

The canonical SMILES for 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane is C.CN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)CC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane?

The InChIKey is FKALMPHOFMIULP-YPMTVOEDSA-N. The full InChI is InChI=1S/C49H59ClF3N5O5S3.CH4/c1-48(2)21-19-44(36-9-13-39(50)14-10-36)38(32-48)33-57-27-29-58(30-28-57)41-15-11-37(12-16-41)46(59)35-65(60,61)43-17-18-45(47(31-43)66(62,63)49(51,52)53)54-40(34-64-42-7-5-4-6-8-42)20-22-56-25-23-55(3)24-26-56;/h4-18,31,40,54H,19-30,32-35H2,1-3H3;1H4/t40-;/m1./s1.

What are the key properties of 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane?

1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane has a molecular weight of 1002.73 g/mol, XLogP of 9.92, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane is sourced from PubChem (CID 158055750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).