N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C20H21ClN2O4S — CID 3947416

IUPACN-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2CC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2=O)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-13-3-5-14(6-4-13)11-23-12-15(9-19(23)24)20(25)22-18-10-16(28(2,26)27)7-8-17(18)21/h3-8,10,15H,9,11-12H2,1-2H3,(H,22,25)
InChIKeyITGWFWMDOPAOJS-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.04
Rot. Bonds5

About N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 3947416) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID3947416
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2CC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2=O)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-13-3-5-14(6-4-13)11-23-12-15(9-19(23)24)20(25)22-18-10-16(28(2,26)27)7-8-17(18)21/h3-8,10,15H,9,11-12H2,1-2H3,(H,22,25)
InChIKeyITGWFWMDOPAOJS-UHFFFAOYSA-N
XLogP3.04
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 3947416) is N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CN2CC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2=O)cc1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ITGWFWMDOPAOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-13-3-5-14(6-4-13)11-23-12-15(9-19(23)24)20(25)22-18-10-16(28(2,26)27)7-8-17(18)21/h3-8,10,15H,9,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 3947416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).