1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C12H11FN2O3S — CID 168714406

IUPAC1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1C#N
InChIInChI=1S/C12H11FN2O3S/c1-8-2-3-10(4-9(8)6-14)15-7-11(5-12(15)16)19(13,17)18/h2-4,11H,5,7H2,1H3
InChIKeyIJMIQIDAVBZASU-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.27
Rot. Bonds2

About 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714406) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714406
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1C#N
InChIInChI=1S/C12H11FN2O3S/c1-8-2-3-10(4-9(8)6-14)15-7-11(5-12(15)16)19(13,17)18/h2-4,11H,5,7H2,1H3
InChIKeyIJMIQIDAVBZASU-UHFFFAOYSA-N
XLogP1.27
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717734
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714313
1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713630
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712437
1-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715996
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713526
methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713930
1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715960

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714406) is 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is Cc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1C#N.
What is the InChIKey of 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is IJMIQIDAVBZASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-8-2-3-10(4-9(8)6-14)15-7-11(5-12(15)16)19(13,17)18/h2-4,11H,5,7H2,1H3.
What are the key properties of 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 282.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).