4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C45H60F3N5O6S3 — CID 155242261

About 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 155242261) has the molecular formula C45H60F3N5O6S3 and a molecular weight of 920.20 g/mol. Its IUPAC name is 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 155242261
• Molecular Formula: C45H60F3N5O6S3
• Molecular Weight: 920.20 g/mol
• Exact Mass: 919.37
• IUPAC Name: 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: C=C(CCC)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)CCO)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C45H60F3N5O6S3/c1-6-10-33(2)40-30-44(3,4)21-19-35(40)31-52-23-25-53(26-24-52)37-15-13-34(14-16-37)43(55)50-62(58,59)39-17-18-41(42(29-39)61(56,57)45(46,47)48)49-36(20-22-51(5)27-28-54)32-60-38-11-8-7-9-12-38/h7-9,11-18,29,36,49,54H,2,6,10,19-28,30-32H2,1,3-5H3,(H,50,55)/t36-/m1/s1
• InChIKey: KRYKBCDRDZFBFB-PSXMRANNSA-N
• XLogP: 7.97
• TPSA: 139.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.20
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 155242261) is 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is C=C(CCC)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)CCO)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-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is KRYKBCDRDZFBFB-PSXMRANNSA-N. The full InChI is InChI=1S/C45H60F3N5O6S3/c1-6-10-33(2)40-30-44(3,4)21-19-35(40)31-52-23-25-53(26-24-52)37-15-13-34(14-16-37)43(55)50-62(58,59)39-17-18-41(42(29-39)61(56,57)45(46,47)48)49-36(20-22-51(5)27-28-54)32-60-38-11-8-7-9-12-38/h7-9,11-18,29,36,49,54H,2,6,10,19-28,30-32H2,1,3-5H3,(H,50,55)/t36-/m1/s1.

What are the key properties of 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 920.20 g/mol, XLogP of 7.97, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 155242261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).