[1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C11H12ClFN2O3S — CID 168676030

IUPAC[1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1ccnc(Cl)c1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H12ClFN2O3S/c1-7-2-3-14-11(12)10(7)15-5-8(4-9(15)16)6-19(13,17)18/h2-3,8H,4-6H2,1H3
InChIKeyVRRQZZLJQNGHSW-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.70
Rot. Bonds3

About [1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676030) has the molecular formula C11H12ClFN2O3S and a molecular weight of 306.75 g/mol. Its IUPAC name is [1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676030
Molecular FormulaC11H12ClFN2O3S
Molecular Weight306.75 g/mol
Exact Mass306.02
IUPAC Name[1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1ccnc(Cl)c1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H12ClFN2O3S/c1-7-2-3-14-11(12)10(7)15-5-8(4-9(15)16)6-19(13,17)18/h2-3,8H,4-6H2,1H3
InChIKeyVRRQZZLJQNGHSW-UHFFFAOYSA-N
XLogP1.70
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-chloro-6-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676191
[1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676216
[1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677301
[1-(2-bromo-4-chloro-6-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676120
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
[1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675971
[1-(4-methoxy-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675758
[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676795
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677760
[1-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676296
4-(aminomethyl)-1-(2,4-dichloro-3-pyridinyl)pyrrolidin-2-one
CID 168660485
[1-(6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676206

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676030) is [1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Cc1ccnc(Cl)c1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is VRRQZZLJQNGHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3S/c1-7-2-3-14-11(12)10(7)15-5-8(4-9(15)16)6-19(13,17)18/h2-3,8H,4-6H2,1H3.
What are the key properties of [1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 306.75 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).