N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide

C19H19ClN2O4S — CID 97253069

IUPACN-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide
SMILESCN1C(=O)C[C@@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-22-17(23)11-16(18(22)12-3-7-14(20)8-4-12)21-19(24)13-5-9-15(10-6-13)27(2,25)26/h3-10,16,18H,11H2,1-2H3,(H,21,24)/t16-,18-/m1/s1
InChIKeyUJPWWQGTKWWKAF-SJLPKXTDSA-N
MW406.89 g/mol
LogP2.45
Rot. Bonds4

About N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide

N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide (PubChem CID 97253069) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide
PubChem CID97253069
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC NameN-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide
SMILESCN1C(=O)C[C@@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-22-17(23)11-16(18(22)12-3-7-14(20)8-4-12)21-19(24)13-5-9-15(10-6-13)27(2,25)26/h3-10,16,18H,11H2,1-2H3,(H,21,24)/t16-,18-/m1/s1
InChIKeyUJPWWQGTKWWKAF-SJLPKXTDSA-N
XLogP2.45
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide (CID 97253069) is N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide is CN1C(=O)C[C@@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide?
The InChIKey is UJPWWQGTKWWKAF-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-22-17(23)11-16(18(22)12-3-7-14(20)8-4-12)21-19(24)13-5-9-15(10-6-13)27(2,25)26/h3-10,16,18H,11H2,1-2H3,(H,21,24)/t16-,18-/m1/s1.
What are the key properties of N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide?
N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide has a molecular weight of 406.89 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 97253069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).