4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide

C22H26N2O3S — CID 46632740

IUPAC4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CSCc2c(C)cc(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C22H26N2O3S/c1-13-10-14(2)21(16(4)25)15(3)19(13)11-28-12-20(26)24-18-8-6-17(7-9-18)22(27)23-5/h6-10H,11-12H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyMENLFUAEVVJWIL-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.05
Rot. Bonds7

About 4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide

4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide (PubChem CID 46632740) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide
PubChem CID46632740
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CSCc2c(C)cc(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C22H26N2O3S/c1-13-10-14(2)21(16(4)25)15(3)19(13)11-28-12-20(26)24-18-8-6-17(7-9-18)22(27)23-5/h6-10H,11-12H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyMENLFUAEVVJWIL-UHFFFAOYSA-N
XLogP4.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
CID 9344458
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 27872538
N-methyl-4-[[2-[2-(3-methylphenoxy)ethylsulfanyl]acetyl]amino]benzamide
CID 55535269
N-(4-acetamidophenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 31549286
N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
CID 5085970
4-[[2-(cyclopropylmethylamino)acetyl]amino]-N-methylbenzamide
CID 60868348
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
4-[[2-(dimethylamino)acetyl]amino]-N-methylbenzamide
CID 54843994
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
N-methyl-4-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzamide
CID 54815292
N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide
CID 9288749
ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate
CID 9286927

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide (CID 46632740) is 4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)CSCc2c(C)cc(C)c(C(C)=O)c2C)cc1.
What is the InChIKey of 4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide?
The InChIKey is MENLFUAEVVJWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-13-10-14(2)21(16(4)25)15(3)19(13)11-28-12-20(26)24-18-8-6-17(7-9-18)22(27)23-5/h6-10H,11-12H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of 4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide?
4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide has a molecular weight of 398.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 46632740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).