[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C19H22FN5O5S — CID 55640703

IUPAC[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ncccn1
InChIInChI=1S/C19H22FN5O5S/c1-23(19-21-7-2-8-22-19)13-18(27)30-14-17(26)24-9-11-25(12-10-24)31(28,29)16-5-3-15(20)4-6-16/h2-8H,9-14H2,1H3
InChIKeyYOWLDFCKZUOYCQ-UHFFFAOYSA-N
MW451.48 g/mol
LogP0.13
Rot. Bonds7

About [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 55640703) has the molecular formula C19H22FN5O5S and a molecular weight of 451.48 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID55640703
Molecular FormulaC19H22FN5O5S
Molecular Weight451.48 g/mol
Exact Mass451.13
IUPAC Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ncccn1
InChIInChI=1S/C19H22FN5O5S/c1-23(19-21-7-2-8-22-19)13-18(27)30-14-17(26)24-9-11-25(12-10-24)31(28,29)16-5-3-15(20)4-6-16/h2-8H,9-14H2,1H3
InChIKeyYOWLDFCKZUOYCQ-UHFFFAOYSA-N
XLogP0.13
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30906273
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629618
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8648862
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
2-(2,3-dichlorophenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34194223
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 8566669
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 55994086
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 55640703) is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is CN(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ncccn1.
What is the InChIKey of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is YOWLDFCKZUOYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O5S/c1-23(19-21-7-2-8-22-19)13-18(27)30-14-17(26)24-9-11-25(12-10-24)31(28,29)16-5-3-15(20)4-6-16/h2-8H,9-14H2,1H3.
What are the key properties of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 451.48 g/mol, XLogP of 0.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 55640703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).