1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C14H18FNO3S — CID 168713162

IUPAC1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1ccc(C(C)N2CC(S(=O)(=O)F)CC2=O)cc1C
InChIInChI=1S/C14H18FNO3S/c1-9-4-5-12(6-10(9)2)11(3)16-8-13(7-14(16)17)20(15,18)19/h4-6,11,13H,7-8H2,1-3H3
InChIKeyBGHCEKJSWWLMGI-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.26
Rot. Bonds3

About 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713162) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713162
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1ccc(C(C)N2CC(S(=O)(=O)F)CC2=O)cc1C
InChIInChI=1S/C14H18FNO3S/c1-9-4-5-12(6-10(9)2)11(3)16-8-13(7-14(16)17)20(15,18)19/h4-6,11,13H,7-8H2,1-3H3
InChIKeyBGHCEKJSWWLMGI-UHFFFAOYSA-N
XLogP2.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride 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-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713150
5-oxo-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168713164
1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707654
1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713263
5-oxo-1-(1-pyridin-4-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168713177
1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713228
1-[(1S)-1-naphthalen-2-ylethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716593
1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713179
1-benzhydryl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714742
1-[(1S)-1-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710964
5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride
CID 168710911
1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716499

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713162) is 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is Cc1ccc(C(C)N2CC(S(=O)(=O)F)CC2=O)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is BGHCEKJSWWLMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-9-4-5-12(6-10(9)2)11(3)16-8-13(7-14(16)17)20(15,18)19/h4-6,11,13H,7-8H2,1-3H3.
What are the key properties of 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 299.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).