[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C9H8Cl2FN3O3S — CID 168674228

IUPAC[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1nc(Cl)ncc1F
InChIInChI=1S/C9H8Cl2FN3O3S/c10-9-13-2-6(12)8(14-9)15-3-5(1-7(15)16)4-19(11,17)18/h2,5H,1,3-4H2
InChIKeyHAKCYKSDKUWBKP-UHFFFAOYSA-N
MW328.15 g/mol
LogP1.19
Rot. Bonds3

About [1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168674228) has the molecular formula C9H8Cl2FN3O3S and a molecular weight of 328.15 g/mol. Its IUPAC name is [1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168674228
Molecular FormulaC9H8Cl2FN3O3S
Molecular Weight328.15 g/mol
Exact Mass326.96
IUPAC Name[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1nc(Cl)ncc1F
InChIInChI=1S/C9H8Cl2FN3O3S/c10-9-13-2-6(12)8(14-9)15-3-5(1-7(15)16)4-19(11,17)18/h2,5H,1,3-4H2
InChIKeyHAKCYKSDKUWBKP-UHFFFAOYSA-N
XLogP1.19
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 90459109
1-(2-Chloro-5-fluoro-4-pyrimidinyl)-3,3-dimethyl-2-pyrrolidinone
CID 117840806
1-(2-Chloro-5-fluoropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502496
4-(Bromomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168505816
1-(2-Chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509137
4-(Azidomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168658063
4-(Aminomethyl)-1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168660934
S-[[1-(5-fluoro-2-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666886
S-[[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668489
1-(5-Fluoro-2-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670215
1-(2-Chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671818
1-(6-Chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671880

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168674228) is [1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1c1nc(Cl)ncc1F.
What is the InChIKey of [1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is HAKCYKSDKUWBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FN3O3S/c10-9-13-2-6(12)8(14-9)15-3-5(1-7(15)16)4-19(11,17)18/h2,5H,1,3-4H2.
What are the key properties of [1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 328.15 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-fluoropyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168674228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).