2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide

C21H28N2O3S2 — CID 133220259

IUPAC2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCSc1cccc(N(CC(=O)NC(C)c2cc(C)c(C)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O3S2/c1-14-10-16(3)20(11-15(14)2)17(4)22-21(24)13-23(28(6,25)26)18-8-7-9-19(12-18)27-5/h7-12,17H,13H2,1-6H3,(H,22,24)
InChIKeyFPSUTNVQMHAUFS-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.98
Rot. Bonds7

About 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide

2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 133220259) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
PubChem CID133220259
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCSc1cccc(N(CC(=O)NC(C)c2cc(C)c(C)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O3S2/c1-14-10-16(3)20(11-15(14)2)17(4)22-21(24)13-23(28(6,25)26)18-8-7-9-19(12-18)27-5/h7-12,17H,13H2,1-6H3,(H,22,24)
InChIKeyFPSUTNVQMHAUFS-UHFFFAOYSA-N
XLogP3.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methylphenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132659682
N-[(2R)-3-methylbutan-2-yl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 125075731
N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132660307
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132666389
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 92646225
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217892
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 133186280
2-(3-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 28632601
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 125084919
2-[methyl(methylsulfonyl)amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30464802
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133186266
2-(3-ethoxy-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186630

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 133220259) is 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide is CSc1cccc(N(CC(=O)NC(C)c2cc(C)c(C)cc2C)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The InChIKey is FPSUTNVQMHAUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-14-10-16(3)20(11-15(14)2)17(4)22-21(24)13-23(28(6,25)26)18-8-7-9-19(12-18)27-5/h7-12,17H,13H2,1-6H3,(H,22,24).
What are the key properties of 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 420.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 133220259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).