1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C19H27F3N2O4S — CID 55720089

IUPAC1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)COCC(F)(F)F)CC2)c(C)c1C
InChIInChI=1S/C19H27F3N2O4S/c1-12-13(2)15(4)18(16(5)14(12)3)29(26,27)24-8-6-23(7-9-24)17(25)10-28-11-19(20,21)22/h6-11H2,1-5H3
InChIKeyQPEXZCMZGOPNTO-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.64
Rot. Bonds5

About 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 55720089) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID55720089
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)COCC(F)(F)F)CC2)c(C)c1C
InChIInChI=1S/C19H27F3N2O4S/c1-12-13(2)15(4)18(16(5)14(12)3)29(26,27)24-8-6-23(7-9-24)17(25)10-28-11-19(20,21)22/h6-11H2,1-5H3
InChIKeyQPEXZCMZGOPNTO-UHFFFAOYSA-N
XLogP2.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9221061
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9221068
2,2-dimethyl-N-[2-oxo-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethyl]propanamide
CID 27796788
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 32711265
[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl] 2-ethoxyacetate
CID 9289619
1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 86991316
2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile
CID 103208256
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 95343365
[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27796780
(E)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9221066
3-(2-hydroxyphenyl)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 27796787
1-(3-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103806956

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 55720089) is 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)COCC(F)(F)F)CC2)c(C)c1C.
What is the InChIKey of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is QPEXZCMZGOPNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O4S/c1-12-13(2)15(4)18(16(5)14(12)3)29(26,27)24-8-6-23(7-9-24)17(25)10-28-11-19(20,21)22/h6-11H2,1-5H3.
What are the key properties of 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 436.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 55720089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).