1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride

C12H11ClN2O4S — CID 168711463

IUPAC1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCOc1cc(C#N)ccc1N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H11ClN2O4S/c1-19-11-4-8(6-14)2-3-10(11)15-7-9(5-12(15)16)20(13,17)18/h2-4,9H,5,7H2,1H3
InChIKeyRZSDVYMLXAWBEJ-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.24
Rot. Bonds3

About 1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711463) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is 1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711463
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCOc1cc(C#N)ccc1N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H11ClN2O4S/c1-19-11-4-8(6-14)2-3-10(11)15-7-9(5-12(15)16)20(13,17)18/h2-4,9H,5,7H2,1H3
InChIKeyRZSDVYMLXAWBEJ-UHFFFAOYSA-N
XLogP1.24
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711460
1-(2-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718905
1-(4-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711528
1-(4-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717376
1-(4-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714044
1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717724
1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717383
(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55330205
1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717427
(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55336371
3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
CID 104849244
4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
CID 104849274

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711463) is 1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride is COc1cc(C#N)ccc1N1CC(S(=O)(=O)Cl)CC1=O.
What is the InChIKey of 1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is RZSDVYMLXAWBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c1-19-11-4-8(6-14)2-3-10(11)15-7-9(5-12(15)16)20(13,17)18/h2-4,9H,5,7H2,1H3.
What are the key properties of 1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 314.75 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).