1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone

C16H21F3N2O3S — CID 108567599

IUPAC1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H21F3N2O3S/c1-15(2,3)12-4-6-13(7-5-12)25(23,24)21-10-8-20(9-11-21)14(22)16(17,18)19/h4-7H,8-11H2,1-3H3
InChIKeyCVFFAHZGQFSAPO-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.38
Rot. Bonds2

About 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 108567599) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID108567599
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H21F3N2O3S/c1-15(2,3)12-4-6-13(7-5-12)25(23,24)21-10-8-20(9-11-21)14(22)16(17,18)19/h4-7H,8-11H2,1-3H3
InChIKeyCVFFAHZGQFSAPO-UHFFFAOYSA-N
XLogP2.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863698
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17377417
4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
CID 8677525
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]urea
CID 9220162
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 162652892
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31190301
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone (CID 108567599) is 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is CVFFAHZGQFSAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-15(2,3)12-4-6-13(7-5-12)25(23,24)21-10-8-20(9-11-21)14(22)16(17,18)19/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 378.42 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 108567599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).