2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide

C19H22N2O4S2 — CID 9072159

IUPAC2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C19H22N2O4S2/c1-13-7-8-17(14(2)9-13)21-19(23)12-26-11-18(22)20-15-5-4-6-16(10-15)27(3,24)25/h4-10H,11-12H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyOLUCAEUHODJYJI-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.02
Rot. Bonds7

About 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide

2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide (PubChem CID 9072159) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide
PubChem CID9072159
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C19H22N2O4S2/c1-13-7-8-17(14(2)9-13)21-19(23)12-26-11-18(22)20-15-5-4-6-16(10-15)27(3,24)25/h4-10H,11-12H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyOLUCAEUHODJYJI-UHFFFAOYSA-N
XLogP3.02
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 7964866
2,4-dimethyl-N-(3-methylsulfonylphenyl)benzamide
CID 27334640
2-(ethylamino)-N-(3-methylsulfonylphenyl)acetamide
CID 60673121
(2,4-dimethylphenyl)methyl-methyl-[2-(3-methylsulfonylanilino)-2-oxoethyl]azanium
CID 8695773
2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30905320
3-(2,5-dimethylphenoxy)-N-(3-methylsulfonylphenyl)propanamide
CID 27334719
2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957355
4-(4-methylphenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 27334790
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 3928113

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide (CID 9072159) is 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide?
The InChIKey is OLUCAEUHODJYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-13-7-8-17(14(2)9-13)21-19(23)12-26-11-18(22)20-15-5-4-6-16(10-15)27(3,24)25/h4-10H,11-12H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide?
2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide has a molecular weight of 406.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 9072159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).