methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate

C17H14F3NO3S — CID 141142910

IUPACmethyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO3S/c1-10-3-6-12(7-4-10)25-14-8-5-11(15(22)24-2)9-13(14)21-16(23)17(18,19)20/h3-9H,1-2H3,(H,21,23)
InChIKeyYJIOHLMWBGOXOQ-UHFFFAOYSA-N
MW369.36 g/mol
LogP4.43
Rot. Bonds4

About methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate

methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 141142910) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID141142910
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Namemethyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO3S/c1-10-3-6-12(7-4-10)25-14-8-5-11(15(22)24-2)9-13(14)21-16(23)17(18,19)20/h3-9H,1-2H3,(H,21,23)
InChIKeyYJIOHLMWBGOXOQ-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 11845889
methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
CID 4061884
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
CID 63515078
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
3-acetamido-N-(3-methylbutyl)-4-(4-methylphenyl)sulfanylbenzamide
CID 4304352
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703
N-[2-(4-methylphenyl)sulfanyl-5-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 4256449

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 141142910) is methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate is COC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is YJIOHLMWBGOXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c1-10-3-6-12(7-4-10)25-14-8-5-11(15(22)24-2)9-13(14)21-16(23)17(18,19)20/h3-9H,1-2H3,(H,21,23).
What are the key properties of methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate?
methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 369.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 141142910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).