1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one

C16H16ClFN4O4S — CID 39934758

IUPAC1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H16ClFN4O4S/c17-13-10-12(2-3-14(13)18)27(25,26)22-8-6-20(7-9-22)15(23)11-21-5-1-4-19-16(21)24/h1-5,10H,6-9,11H2
InChIKeyXGASJFPQMUYESD-UHFFFAOYSA-N
MW414.85 g/mol
LogP0.57
Rot. Bonds4

About 1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one

1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 39934758) has the molecular formula C16H16ClFN4O4S and a molecular weight of 414.85 g/mol. Its IUPAC name is 1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID39934758
Molecular FormulaC16H16ClFN4O4S
Molecular Weight414.85 g/mol
Exact Mass414.06
IUPAC Name1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H16ClFN4O4S/c17-13-10-12(2-3-14(13)18)27(25,26)22-8-6-20(7-9-22)15(23)11-21-5-1-4-19-16(21)24/h1-5,10H,6-9,11H2
InChIKeyXGASJFPQMUYESD-UHFFFAOYSA-N
XLogP0.57
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 39944830
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 55980091
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34122078
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
CID 55704573
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 26369913
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-pyrazol-1-ylethanone
CID 99163816
3-chloro-1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2100178
2-(4-bromophenyl)sulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16564463
2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 55401704
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 9224142
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone
CID 51201213

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one (CID 39934758) is 1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one is O=C(Cn1cccnc1=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is XGASJFPQMUYESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O4S/c17-13-10-12(2-3-14(13)18)27(25,26)22-8-6-20(7-9-22)15(23)11-21-5-1-4-19-16(21)24/h1-5,10H,6-9,11H2.
What are the key properties of 1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one?
1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 414.85 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 39934758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).