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

C18H17F3N2O3S — CID 9091999

IUPACN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2ccc(SC(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N2O3S/c1-23(11-16(24)22-13-4-3-5-14(10-13)26-2)17(25)12-6-8-15(9-7-12)27-18(19,20)21/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyVJJJTRKSGBAKTP-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.02
Rot. Bonds6

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

N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 9091999) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
PubChem CID9091999
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC NameN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2ccc(SC(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N2O3S/c1-23(11-16(24)22-13-4-3-5-14(10-13)26-2)17(25)12-6-8-15(9-7-12)27-18(19,20)21/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyVJJJTRKSGBAKTP-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(3-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]benzoate
CID 9418842
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
CID 46628154
4-(2-amino-2-oxoethoxy)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 9092005
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9161982
methyl N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 47129052
4-[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-N,N-dimethylbenzamide
CID 9025684
3-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(2-methylpropoxy)benzamide
CID 9418826
N-(3-methoxyphenyl)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]-methylamino]acetamide
CID 35041592
4-(4-bromopyrazol-1-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 46409143
N-[2-(3-fluoroanilino)-2-oxoethyl]-4-(methoxymethyl)-N-methylbenzamide
CID 8621107
N-ethyl-4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-methylbenzamide
CID 134057921
2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9011910

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide (CID 9091999) is N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide is COc1cccc(NC(=O)CN(C)C(=O)c2ccc(SC(F)(F)F)cc2)c1.
What is the InChIKey of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is VJJJTRKSGBAKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-23(11-16(24)22-13-4-3-5-14(10-13)26-2)17(25)12-6-8-15(9-7-12)27-18(19,20)21/h3-10H,11H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 398.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 9091999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).