1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide

C12H12N2O3S — CID 168716761

IUPAC1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide
SMILESC#Cc1ccc(N2CC(S(N)(=O)=O)CC2=O)cc1
InChIInChI=1S/C12H12N2O3S/c1-2-9-3-5-10(6-4-9)14-8-11(7-12(14)15)18(13,16)17/h1,3-6,11H,7-8H2,(H2,13,16,17)
InChIKeyTYDRMIMZOGQGRS-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.06
Rot. Bonds2

About 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide

1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168716761) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide
PubChem CID168716761
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide
SMILESC#Cc1ccc(N2CC(S(N)(=O)=O)CC2=O)cc1
InChIInChI=1S/C12H12N2O3S/c1-2-9-3-5-10(6-4-9)14-8-11(7-12(14)15)18(13,16)17/h1,3-6,11H,7-8H2,(H2,13,16,17)
InChIKeyTYDRMIMZOGQGRS-UHFFFAOYSA-N
XLogP0.06
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-oxo-1-pyridin-4-ylpyrrolidine-3-sulfonamide
CID 168719467
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717113
1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168695945
1-(4-cyclohexylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168719322
1-(3,4-dibromophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718706
N-[4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)phenyl]acetamide
CID 168716951
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717870
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718709
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717734
N-ethyl-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzamide
CID 168717045
1-[6-(diethylamino)-3-pyridinyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717038
5-oxo-1-(3-piperidin-1-ylphenyl)pyrrolidine-3-sulfonamide
CID 168719420

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide (CID 168716761) is 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide is C#Cc1ccc(N2CC(S(N)(=O)=O)CC2=O)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is TYDRMIMZOGQGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-9-3-5-10(6-4-9)14-8-11(7-12(14)15)18(13,16)17/h1,3-6,11H,7-8H2,(H2,13,16,17).
What are the key properties of 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide?
1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide has a molecular weight of 264.31 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide is sourced from PubChem (CID 168716761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).