[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C11H12BrFN2O4S — CID 168675726

IUPAC[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCOc1ccc(N2CC(CS(=O)(=O)F)CC2=O)c(Br)n1
InChIInChI=1S/C11H12BrFN2O4S/c1-19-9-3-2-8(11(12)14-9)15-5-7(4-10(15)16)6-20(13,17)18/h2-3,7H,4-6H2,1H3
InChIKeyZIGPFJWTJJRNGV-UHFFFAOYSA-N
MW367.20 g/mol
LogP1.50
Rot. Bonds4

About [1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675726) has the molecular formula C11H12BrFN2O4S and a molecular weight of 367.20 g/mol. Its IUPAC name is [1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675726
Molecular FormulaC11H12BrFN2O4S
Molecular Weight367.20 g/mol
Exact Mass365.97
IUPAC Name[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCOc1ccc(N2CC(CS(=O)(=O)F)CC2=O)c(Br)n1
InChIInChI=1S/C11H12BrFN2O4S/c1-19-9-3-2-8(11(12)14-9)15-5-7(4-10(15)16)6-20(13,17)18/h2-3,7H,4-6H2,1H3
InChIKeyZIGPFJWTJJRNGV-UHFFFAOYSA-N
XLogP1.50
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-(6-methoxy-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676052
1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504219
[1-(2-fluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675660
[1-(2,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673863
[1-(2-bromo-3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676722
S-[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705295
[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675862
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261
[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676037
methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168675576
methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675587
[1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676926

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675726) is [1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is COc1ccc(N2CC(CS(=O)(=O)F)CC2=O)c(Br)n1.
What is the InChIKey of [1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is ZIGPFJWTJJRNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4S/c1-19-9-3-2-8(11(12)14-9)15-5-7(4-10(15)16)6-20(13,17)18/h2-3,7H,4-6H2,1H3.
What are the key properties of [1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 367.20 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).