(3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H22ClN3O3S — CID 41169772

IUPAC(3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@H](C(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2=O)c1
InChIInChI=1S/C21H22ClN3O3S/c1-13-17(22)7-4-8-18(13)24-19(26)11-23-21(28)14-9-20(27)25(12-14)15-5-3-6-16(10-15)29-2/h3-8,10,14H,9,11-12H2,1-2H3,(H,23,28)(H,24,26)/t14-/m1/s1
InChIKeyKJBKDLHXASVWQA-CQSZACIVSA-N
MW431.95 g/mol
LogP3.48
Rot. Bonds6

About (3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 41169772) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is (3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID41169772
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name(3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@H](C(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2=O)c1
InChIInChI=1S/C21H22ClN3O3S/c1-13-17(22)7-4-8-18(13)24-19(26)11-23-21(28)14-9-20(27)25(12-14)15-5-3-6-16(10-15)29-2/h3-8,10,14H,9,11-12H2,1-2H3,(H,23,28)(H,24,26)/t14-/m1/s1
InChIKeyKJBKDLHXASVWQA-CQSZACIVSA-N
XLogP3.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 31905210
(3S)-N-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40977091
(3R)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502342
(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502343
N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18107857
1-(3-acetamidophenyl)-N-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50838030
(3S)-N-(3-chloro-2-methylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9005208
N-(3-chloro-2-methylphenyl)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42939717
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 16545665
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892308

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 41169772) is (3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2C[C@H](C(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2=O)c1.
What is the InChIKey of (3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KJBKDLHXASVWQA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-13-17(22)7-4-8-18(13)24-19(26)11-23-21(28)14-9-20(27)25(12-14)15-5-3-6-16(10-15)29-2/h3-8,10,14H,9,11-12H2,1-2H3,(H,23,28)(H,24,26)/t14-/m1/s1.
What are the key properties of (3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41169772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).