N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide

C21H23F3N2O4S — CID 46628154

IUPACN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(SC(F)(F)F)cc2)cc1OCC
InChIInChI=1S/C21H23F3N2O4S/c1-4-29-17-11-8-15(12-18(17)30-5-2)25-19(27)13-26(3)20(28)14-6-9-16(10-7-14)31-21(22,23)24/h6-12H,4-5,13H2,1-3H3,(H,25,27)
InChIKeySJYYVWDXVCEPQQ-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.81
Rot. Bonds9

About N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide

N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 46628154) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
PubChem CID46628154
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(SC(F)(F)F)cc2)cc1OCC
InChIInChI=1S/C21H23F3N2O4S/c1-4-29-17-11-8-15(12-18(17)30-5-2)25-19(27)13-26(3)20(28)14-6-9-16(10-7-14)31-21(22,23)24/h6-12H,4-5,13H2,1-3H3,(H,25,27)
InChIKeySJYYVWDXVCEPQQ-UHFFFAOYSA-N
XLogP4.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 8501398
3,5-dichloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 31186118
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
CID 9091999
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2,4-trimethylbenzamide
CID 31186182
2-bromo-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 2475779
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(oxolan-2-ylmethoxy)benzamide
CID 24818207
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,5-dimethylfuran-2-carboxamide
CID 2650227
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 43010376
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-4-(4-ethylphenyl)-N-methyl-4-oxobutanamide
CID 30808188
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylhexanamide
CID 43007494
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 24978698

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide (CID 46628154) is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide is CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(SC(F)(F)F)cc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is SJYYVWDXVCEPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-4-29-17-11-8-15(12-18(17)30-5-2)25-19(27)13-26(3)20(28)14-6-9-16(10-7-14)31-21(22,23)24/h6-12H,4-5,13H2,1-3H3,(H,25,27).
What are the key properties of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 456.49 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 46628154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).