N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C16H23N3O4S2 — CID 55429285

IUPACN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C16H23N3O4S2/c1-18(16(21)13-8-6-10-19(13)25(3,22)23)11-15(20)17-12-7-4-5-9-14(12)24-2/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,17,20)
InChIKeyWOKLTISJUGWWTJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.23
Rot. Bonds6

About N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide

N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 55429285) has the molecular formula C16H23N3O4S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID55429285
Molecular FormulaC16H23N3O4S2
Molecular Weight385.51 g/mol
Exact Mass385.11
IUPAC NameN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C16H23N3O4S2/c1-18(16(21)13-8-6-10-19(13)25(3,22)23)11-15(20)17-12-7-4-5-9-14(12)24-2/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,17,20)
InChIKeyWOKLTISJUGWWTJ-UHFFFAOYSA-N
XLogP1.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide
CID 55429401
1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55330819
1-(4-methoxyphenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 55406630
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 75805478
1-(4-methoxyphenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55330546
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156
N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 56861416
(2R)-N-(2-ethylsulfanylphenyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 94624136
(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107642300
2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid
CID 60833392
2-[methyl(2-methylsulfonylethyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 47104704
(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 11938415

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 55429285) is N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CSc1ccccc1NC(=O)CN(C)C(=O)C1CCCN1S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is WOKLTISJUGWWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S2/c1-18(16(21)13-8-6-10-19(13)25(3,22)23)11-15(20)17-12-7-4-5-9-14(12)24-2/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,17,20).
What are the key properties of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 55429285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).