1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride

C13H16ClNO3S — CID 168710901

IUPAC1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1ccccc1C(C)N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C13H16ClNO3S/c1-9-5-3-4-6-12(9)10(2)15-8-11(7-13(15)16)19(14,17)18/h3-6,10-11H,7-8H2,1-2H3
InChIKeyMPQYPNGLSZKMHG-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.23
Rot. Bonds3

About 1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride

1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168710901) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168710901
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1ccccc1C(C)N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C13H16ClNO3S/c1-9-5-3-4-6-12(9)10(2)15-8-11(7-13(15)16)19(14,17)18/h3-6,10-11H,7-8H2,1-2H3
InChIKeyMPQYPNGLSZKMHG-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-oxo-1-(1-thiophen-2-ylethyl)pyrrolidine-3-sulfonyl chloride
CID 168710917
1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710902
1-[(1S)-1-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710964
S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704324
5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride
CID 168710911
5-oxo-1-[1-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-sulfonyl chloride
CID 168710923
S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
5-oxo-1-pentan-3-ylpyrrolidine-3-sulfonyl chloride
CID 168711154
1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713162
[1-[1-(2-ethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672548
1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711106
1-[1-(2-methylphenyl)ethyl]imidazolidine-2,4-dione
CID 79776764

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride (CID 168710901) is 1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride is Cc1ccccc1C(C)N1CC(S(=O)(=O)Cl)CC1=O.
What is the InChIKey of 1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is MPQYPNGLSZKMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9-5-3-4-6-12(9)10(2)15-8-11(7-13(15)16)19(14,17)18/h3-6,10-11H,7-8H2,1-2H3.
What are the key properties of 1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 301.80 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168710901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).