[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate

C15H18F2N2O5S2 — CID 42088220

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C15H18F2N2O5S2/c1-26(22,23)19-8-6-18(7-9-19)13(20)10-24-14(21)11-2-4-12(5-3-11)25-15(16)17/h2-5,15H,6-10H2,1H3
InChIKeyIHXXIIYMCPMZHA-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.26
Rot. Bonds6

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate (PubChem CID 42088220) has the molecular formula C15H18F2N2O5S2 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
PubChem CID42088220
Molecular FormulaC15H18F2N2O5S2
Molecular Weight408.45 g/mol
Exact Mass408.06
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C15H18F2N2O5S2/c1-26(22,23)19-8-6-18(7-9-19)13(20)10-24-14(21)11-2-4-12(5-3-11)25-15(16)17/h2-5,15H,6-10H2,1H3
InChIKeyIHXXIIYMCPMZHA-UHFFFAOYSA-N
XLogP1.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110804623
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 18209867
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 36791037
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 55454235
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141
[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32772704
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
CID 84603123
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 35429062
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 27908253

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate (CID 42088220) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate is CS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is IHXXIIYMCPMZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O5S2/c1-26(22,23)19-8-6-18(7-9-19)13(20)10-24-14(21)11-2-4-12(5-3-11)25-15(16)17/h2-5,15H,6-10H2,1H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate has a molecular weight of 408.45 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 42088220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).