4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one

C13H16ClNO3S — CID 168507831

IUPAC4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
SMILESCc1ccc(S(C)(=O)=O)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C13H16ClNO3S/c1-9-3-4-11(19(2,17)18)6-12(9)15-8-10(7-14)5-13(15)16/h3-4,6,10H,5,7-8H2,1-2H3
InChIKeyUVGORXZMDHGCGX-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.99
Rot. Bonds3

About 4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one (PubChem CID 168507831) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
PubChem CID168507831
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
SMILESCc1ccc(S(C)(=O)=O)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C13H16ClNO3S/c1-9-3-4-11(19(2,17)18)6-12(9)15-8-10(7-14)5-13(15)16/h3-4,6,10H,5,7-8H2,1-2H3
InChIKeyUVGORXZMDHGCGX-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168659855
4-ethenyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168684826
1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691075
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168501187
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507917
1-(2-amino-4-chloro-5-methylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507706
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
CID 168507760
4-(aminomethyl)-1-(5-amino-2-methylphenyl)pyrrolidin-2-one
CID 168659847
4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168508019

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one (CID 168507831) is 4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one is Cc1ccc(S(C)(=O)=O)cc1N1CC(CCl)CC1=O.
What is the InChIKey of 4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
The InChIKey is UVGORXZMDHGCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9-3-4-11(19(2,17)18)6-12(9)15-8-10(7-14)5-13(15)16/h3-4,6,10H,5,7-8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one has a molecular weight of 301.80 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168507831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).