2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide

C13H14ClFN2O4S — CID 146154110

IUPAC2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1C(=O)CC(C(=O)NS(C)(=O)=O)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H14ClFN2O4S/c1-17-11(18)6-8(13(19)16-22(2,20)21)12(17)7-3-4-9(14)10(15)5-7/h3-5,8,12H,6H2,1-2H3,(H,16,19)
InChIKeyPZGCROSSSYUFJP-UHFFFAOYSA-N
MW348.78 g/mol
LogP1.07
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide

2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 146154110) has the molecular formula C13H14ClFN2O4S and a molecular weight of 348.78 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
PubChem CID146154110
Molecular FormulaC13H14ClFN2O4S
Molecular Weight348.78 g/mol
Exact Mass348.03
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1C(=O)CC(C(=O)NS(C)(=O)=O)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H14ClFN2O4S/c1-17-11(18)6-8(13(19)16-22(2,20)21)12(17)7-3-4-9(14)10(15)5-7/h3-5,8,12H,6H2,1-2H3,(H,16,19)
InChIKeyPZGCROSSSYUFJP-UHFFFAOYSA-N
XLogP1.07
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide (CID 146154110) is 2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide is CN1C(=O)CC(C(=O)NS(C)(=O)=O)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PZGCROSSSYUFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4S/c1-17-11(18)6-8(13(19)16-22(2,20)21)12(17)7-3-4-9(14)10(15)5-7/h3-5,8,12H,6H2,1-2H3,(H,16,19).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 348.78 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 146154110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).