[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H11FN2O3S — CID 168677255

IUPAC[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESN#Cc1ccccc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H11FN2O3S/c13-19(17,18)8-9-5-12(16)15(7-9)11-4-2-1-3-10(11)6-14/h1-4,9H,5,7-8H2
InChIKeyPDHRCXKGAKDSCW-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.21
Rot. Bonds3

About [1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677255) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is [1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677255
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESN#Cc1ccccc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H11FN2O3S/c13-19(17,18)8-9-5-12(16)15(7-9)11-4-2-1-3-10(11)6-14/h1-4,9H,5,7-8H2
InChIKeyPDHRCXKGAKDSCW-UHFFFAOYSA-N
XLogP1.21
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677282
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261
[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677180
[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676738
[1-(2-cyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676196
[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118
[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677418
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
1-(2-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718987
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682694
[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677708
[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677255) is [1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is N#Cc1ccccc1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is PDHRCXKGAKDSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c13-19(17,18)8-9-5-12(16)15(7-9)11-4-2-1-3-10(11)6-14/h1-4,9H,5,7-8H2.
What are the key properties of [1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 282.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).