[1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C11H9BrClF3N2O3S — CID 168674232

IUPAC[1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1cc(C(F)(F)F)c(Br)cn1
InChIInChI=1S/C11H9BrClF3N2O3S/c12-8-3-17-9(2-7(8)11(14,15)16)18-4-6(1-10(18)19)5-22(13,20)21/h2-3,6H,1,4-5H2
InChIKeyYAMFDGNKHZRKKZ-UHFFFAOYSA-N
MW421.62 g/mol
LogP2.78
Rot. Bonds3

About [1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168674232) has the molecular formula C11H9BrClF3N2O3S and a molecular weight of 421.62 g/mol. Its IUPAC name is [1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168674232
Molecular FormulaC11H9BrClF3N2O3S
Molecular Weight421.62 g/mol
Exact Mass419.92
IUPAC Name[1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1cc(C(F)(F)F)c(Br)cn1
InChIInChI=1S/C11H9BrClF3N2O3S/c12-8-3-17-9(2-7(8)11(14,15)16)18-4-6(1-10(18)19)5-22(13,20)21/h2-3,6H,1,4-5H2
InChIKeyYAMFDGNKHZRKKZ-UHFFFAOYSA-N
XLogP2.78
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.62
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674565
[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674239
[1-(6-bromopyridazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674110
[1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674206
1-(5-bromo-4-chloro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509146
[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673398
[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674011
[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673585
[5-oxo-1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673907
(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674585
(5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674576
[1-(2-bromo-6-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673890

Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168674232) is [1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1c1cc(C(F)(F)F)c(Br)cn1.
What is the InChIKey of [1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is YAMFDGNKHZRKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3N2O3S/c12-8-3-17-9(2-7(8)11(14,15)16)18-4-6(1-10(18)19)5-22(13,20)21/h2-3,6H,1,4-5H2.
What are the key properties of [1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 421.62 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168674232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).