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

C14H15NO3S — CID 168501187

IUPAC4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(S(C)(=O)=O)ccc2C)C1
InChIInChI=1S/C14H15NO3S/c1-4-11-7-14(16)15(9-11)13-8-12(19(3,17)18)6-5-10(13)2/h1,5-6,8,11H,7,9H2,2-3H3
InChIKeyHPAWDMKPNVMTQD-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.38
Rot. Bonds2

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

4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one (PubChem CID 168501187) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
PubChem CID168501187
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(S(C)(=O)=O)ccc2C)C1
InChIInChI=1S/C14H15NO3S/c1-4-11-7-14(16)15(9-11)13-8-12(19(3,17)18)6-5-10(13)2/h1,5-6,8,11H,7,9H2,2-3H3
InChIKeyHPAWDMKPNVMTQD-UHFFFAOYSA-N
XLogP1.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691075
4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168659855
4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168507831
4-ethenyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168684826
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501268
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501097
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
CID 168501102

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one (CID 168501187) is 4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one is C#CC1CC(=O)N(c2cc(S(C)(=O)=O)ccc2C)C1.
What is the InChIKey of 4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
The InChIKey is HPAWDMKPNVMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-4-11-7-14(16)15(9-11)13-8-12(19(3,17)18)6-5-10(13)2/h1,5-6,8,11H,7,9H2,2-3H3.
What are the key properties of 4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one has a molecular weight of 277.34 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168501187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).