1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

C19H19ClN2O4S — CID 2997690

IUPAC1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1
InChIInChI=1S/C19H19ClN2O4S/c1-27(25,26)15-7-8-16(20)17(10-15)21-19(24)14-9-18(23)22(12-14)11-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3,(H,21,24)
InChIKeyAZFKAFXNCQNJAI-UHFFFAOYSA-N
MW406.89 g/mol
LogP2.73
Rot. Bonds5

About 1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 2997690) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID2997690
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1
InChIInChI=1S/C19H19ClN2O4S/c1-27(25,26)15-7-8-16(20)17(10-15)21-19(24)14-9-18(23)22(12-14)11-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3,(H,21,24)
InChIKeyAZFKAFXNCQNJAI-UHFFFAOYSA-N
XLogP2.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 2997690) is 1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1.
What is the InChIKey of 1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AZFKAFXNCQNJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-27(25,26)15-7-8-16(20)17(10-15)21-19(24)14-9-18(23)22(12-14)11-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3,(H,21,24).
What are the key properties of 1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 406.89 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2997690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).