[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C13H16ClNO3S — CID 168673300

IUPAC[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCc1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)c(C)c1
InChIInChI=1S/C13H16ClNO3S/c1-9-3-4-12(10(2)5-9)15-7-11(6-13(15)16)8-19(14,17)18/h3-5,11H,6-8H2,1-2H3
InChIKeyJMKJCQCUGZJNJH-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.22
Rot. Bonds3

About [1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673300) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673300
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCc1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)c(C)c1
InChIInChI=1S/C13H16ClNO3S/c1-9-3-4-12(10(2)5-9)15-7-11(6-13(15)16)8-19(14,17)18/h3-5,11H,6-8H2,1-2H3
InChIKeyJMKJCQCUGZJNJH-UHFFFAOYSA-N
XLogP2.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673308
[1-(2,4-dichloro-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673228
[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681397
4-chloro-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673985
[5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673880
[1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673318
[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673268
[5-oxo-1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673907
[1-(2,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673863
[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147
[1-(2-chloro-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673991

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168673300) is [1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is Cc1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is JMKJCQCUGZJNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9-3-4-12(10(2)5-9)15-7-11(6-13(15)16)8-19(14,17)18/h3-5,11H,6-8H2,1-2H3.
What are the key properties of [1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 301.80 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).