methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate

C17H16F3NO4S2 — CID 100519172

IUPACmethyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate
SMILESCOC(=O)CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H16F3NO4S2/c1-25-16(22)11-21(13-5-3-12(4-6-13)17(18,19)20)27(23,24)15-9-7-14(26-2)8-10-15/h3-10H,11H2,1-2H3
InChIKeyZXEFVMXHZYARRR-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.80
Rot. Bonds6

About methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate

methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate (PubChem CID 100519172) has the molecular formula C17H16F3NO4S2 and a molecular weight of 419.45 g/mol. Its IUPAC name is methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate
PubChem CID100519172
Molecular FormulaC17H16F3NO4S2
Molecular Weight419.45 g/mol
Exact Mass419.05
IUPAC Namemethyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate
SMILESCOC(=O)CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H16F3NO4S2/c1-25-16(22)11-21(13-5-3-12(4-6-13)17(18,19)20)27(23,24)15-9-7-14(26-2)8-10-15/h3-10H,11H2,1-2H3
InChIKeyZXEFVMXHZYARRR-UHFFFAOYSA-N
XLogP3.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126268481
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate
CID 100518601
ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 95050818
methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 100503773
2-[N-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetamide
CID 163543244
methyl 2-[N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]acetate
CID 62956796
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-propan-2-ylacetamide
CID 2260812
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
methyl 2-(N-(4-fluorophenyl)sulfonyl-4-propoxyanilino)acetate
CID 50894823
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 2271131
N,N-diethyl-2-(4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)acetamide
CID 142673074
methyl 2-(3,5-dichloro-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50892994

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate (CID 100519172) is methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate is COC(=O)CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate?
The InChIKey is ZXEFVMXHZYARRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S2/c1-25-16(22)11-21(13-5-3-12(4-6-13)17(18,19)20)27(23,24)15-9-7-14(26-2)8-10-15/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate?
methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate has a molecular weight of 419.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 100519172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).