1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride

C12H11ClN2O3S — CID 168712705

IUPAC1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESN#CCc1ccccc1N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H11ClN2O3S/c13-19(17,18)10-7-12(16)15(8-10)11-4-2-1-3-9(11)5-6-14/h1-4,10H,5,7-8H2
InChIKeyYIVGRPRDSINEBM-UHFFFAOYSA-N
MW298.75 g/mol
LogP1.43
Rot. Bonds3

About 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride

1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168712705) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168712705
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESN#CCc1ccccc1N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H11ClN2O3S/c13-19(17,18)10-7-12(16)15(8-10)11-4-2-1-3-9(11)5-6-14/h1-4,10H,5,7-8H2
InChIKeyYIVGRPRDSINEBM-UHFFFAOYSA-N
XLogP1.43
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715818
5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712710
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712717
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-(2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712878
5-oxo-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712596
1-(2-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718987
1-[2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712089
5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonamide
CID 168719152
1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711290
1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712610
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride (CID 168712705) is 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride is N#CCc1ccccc1N1CC(S(=O)(=O)Cl)CC1=O.
What is the InChIKey of 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is YIVGRPRDSINEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c13-19(17,18)10-7-12(16)15(8-10)11-4-2-1-3-9(11)5-6-14/h1-4,10H,5,7-8H2.
What are the key properties of 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 298.75 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).