methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate

C15H19FN2O5S2 — CID 18201955

IUPACmethyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C15H19FN2O5S2/c1-23-15(20)11-24-10-14(19)17-6-8-18(9-7-17)25(21,22)13-5-3-2-4-12(13)16/h2-5H,6-11H2,1H3
InChIKeyVCUMXNVZTLMLKW-UHFFFAOYSA-N
MW390.46 g/mol
LogP0.56
Rot. Bonds6

About methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate

methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate (PubChem CID 18201955) has the molecular formula C15H19FN2O5S2 and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
PubChem CID18201955
Molecular FormulaC15H19FN2O5S2
Molecular Weight390.46 g/mol
Exact Mass390.07
IUPAC Namemethyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C15H19FN2O5S2/c1-23-15(20)11-24-10-14(19)17-6-8-18(9-7-17)25(21,22)13-5-3-2-4-12(13)16/h2-5H,6-11H2,1H3
InChIKeyVCUMXNVZTLMLKW-UHFFFAOYSA-N
XLogP0.56
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199973
2-(4-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4816176
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
CID 9046993
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 18777532
2-(3,4-dimethoxyphenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7750532
3-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 9192798
cis-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230291
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141
4-tert-butyl-N-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide
CID 26870631
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55403436

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate (CID 18201955) is methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate is COC(=O)CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate?
The InChIKey is VCUMXNVZTLMLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O5S2/c1-23-15(20)11-24-10-14(19)17-6-8-18(9-7-17)25(21,22)13-5-3-2-4-12(13)16/h2-5H,6-11H2,1H3.
What are the key properties of methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate?
methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate has a molecular weight of 390.46 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 18201955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).