1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide

C12H13N3O3S — CID 168717734

IUPAC1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
SMILESCc1ccc(N2CC(S(N)(=O)=O)CC2=O)cc1C#N
InChIInChI=1S/C12H13N3O3S/c1-8-2-3-10(4-9(8)6-13)15-7-11(5-12(15)16)19(14,17)18/h2-4,11H,5,7H2,1H3,(H2,14,17,18)
InChIKeyPSSDOJLHPUFLKG-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.26
Rot. Bonds2

About 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide

1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168717734) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
PubChem CID168717734
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
SMILESCc1ccc(N2CC(S(N)(=O)=O)CC2=O)cc1C#N
InChIInChI=1S/C12H13N3O3S/c1-8-2-3-10(4-9(8)6-13)15-7-11(5-12(15)16)19(14,17)18/h2-4,11H,5,7H2,1H3,(H2,14,17,18)
InChIKeyPSSDOJLHPUFLKG-UHFFFAOYSA-N
XLogP0.26
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714406
1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717724
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717870
1-(2-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718987
1-(3,4-dibromophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718706
1-(3-methyl-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717645
4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168699726
1-(3-acetylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168716979
1-(3-bromo-5-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168719230
1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712437
1-(3,5-dichloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717575

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide (CID 168717734) is 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide is Cc1ccc(N2CC(S(N)(=O)=O)CC2=O)cc1C#N.
What is the InChIKey of 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is PSSDOJLHPUFLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-2-3-10(4-9(8)6-13)15-7-11(5-12(15)16)19(14,17)18/h2-4,11H,5,7H2,1H3,(H2,14,17,18).
What are the key properties of 1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide?
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide has a molecular weight of 279.32 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 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-sulfonamide is sourced from PubChem (CID 168717734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).