1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide

C12H13N3O3S — CID 168717724

IUPAC1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
SMILESCc1ccc(C#N)cc1N1CC(S(N)(=O)=O)CC1=O
InChIInChI=1S/C12H13N3O3S/c1-8-2-3-9(6-13)4-11(8)15-7-10(5-12(15)16)19(14,17)18/h2-4,10H,5,7H2,1H3,(H2,14,17,18)
InChIKeyHCDAUMWBOUTNND-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.26
Rot. Bonds2

About 1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide

1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168717724) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
PubChem CID168717724
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
SMILESCc1ccc(C#N)cc1N1CC(S(N)(=O)=O)CC1=O
InChIInChI=1S/C12H13N3O3S/c1-8-2-3-9(6-13)4-11(8)15-7-10(5-12(15)16)19(14,17)18/h2-4,10H,5,7H2,1H3,(H2,14,17,18)
InChIKeyHCDAUMWBOUTNND-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-(2-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718905
1-(5-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717723
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717734
1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717729
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
1-(2-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718987
1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717594
1-(4-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717628
1-(2-chloro-3-hydroxy-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717608
1-(3-bromo-5-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168719230
1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711463
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717870

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide (CID 168717724) is 1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide is Cc1ccc(C#N)cc1N1CC(S(N)(=O)=O)CC1=O.
What is the InChIKey of 1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is HCDAUMWBOUTNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-2-3-9(6-13)4-11(8)15-7-10(5-12(15)16)19(14,17)18/h2-4,10H,5,7H2,1H3,(H2,14,17,18).
What are the key properties of 1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide?
1-(5-cyano-2-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-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide is sourced from PubChem (CID 168717724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).