ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate

C17H18FNO4S2 — CID 95050818

IUPACethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H18FNO4S2/c1-3-23-17(20)12-19(14-6-4-13(18)5-7-14)25(21,22)16-10-8-15(24-2)9-11-16/h4-11H,3,12H2,1-2H3
InChIKeyAXTGNBVYTYSXRK-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.31
Rot. Bonds7

About ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate

ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate (PubChem CID 95050818) has the molecular formula C17H18FNO4S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
PubChem CID95050818
Molecular FormulaC17H18FNO4S2
Molecular Weight383.47 g/mol
Exact Mass383.07
IUPAC Nameethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H18FNO4S2/c1-3-23-17(20)12-19(14-6-4-13(18)5-7-14)25(21,22)16-10-8-15(24-2)9-11-16/h4-11H,3,12H2,1-2H3
InChIKeyAXTGNBVYTYSXRK-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(N-(4-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887
ethyl 2-(2,4,6-trimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100518788
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895637
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate
CID 100519815
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503153
ethyl 2-(N-(3-chlorophenyl)sulfonyl-4-fluoroanilino)acetate
CID 52689634
ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100515323
ethyl 2-(2,3-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517214
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N,N-dimethylacetamide
CID 1334991
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577
methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate
CID 100519172
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate (CID 95050818) is ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate is CCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The InChIKey is AXTGNBVYTYSXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S2/c1-3-23-17(20)12-19(14-6-4-13(18)5-7-14)25(21,22)16-10-8-15(24-2)9-11-16/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate has a molecular weight of 383.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate is sourced from PubChem (CID 95050818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).