(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate

C15H17F3N2O5S — CID 126691027

IUPAC(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate
SMILESCC(=O)C(OC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C15H17F3N2O5S/c1-11(21)13(15(16,17)18)25-14(22)19-7-9-20(10-8-19)26(23,24)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyBEERXOBLWZTWPO-UHFFFAOYSA-N
MW394.37 g/mol
LogP1.65
Rot. Bonds4

About (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate

(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate (PubChem CID 126691027) has the molecular formula C15H17F3N2O5S and a molecular weight of 394.37 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate
PubChem CID126691027
Molecular FormulaC15H17F3N2O5S
Molecular Weight394.37 g/mol
Exact Mass394.08
IUPAC Name(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate
SMILESCC(=O)C(OC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C15H17F3N2O5S/c1-11(21)13(15(16,17)18)25-14(22)19-7-9-20(10-8-19)26(23,24)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyBEERXOBLWZTWPO-UHFFFAOYSA-N
XLogP1.65
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
CID 123541452
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
CID 2544511
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
1-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-methylpropan-1-one
CID 59279112
benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+)
CID 140663903
3-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 119678301

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate (CID 126691027) is (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate is CC(=O)C(OC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate?
The InChIKey is BEERXOBLWZTWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5S/c1-11(21)13(15(16,17)18)25-14(22)19-7-9-20(10-8-19)26(23,24)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3.
What are the key properties of (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate?
(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate has a molecular weight of 394.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 126691027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).