ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate

C19H23NO4S2 — CID 100515323

IUPACethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C19H23NO4S2/c1-5-24-19(21)13-20(18-11-6-14(2)12-15(18)3)26(22,23)17-9-7-16(25-4)8-10-17/h6-12H,5,13H2,1-4H3
InChIKeyWNZDZBDUGCJKKD-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.78
Rot. Bonds7

About ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate

ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate (PubChem CID 100515323) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
PubChem CID100515323
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Nameethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C19H23NO4S2/c1-5-24-19(21)13-20(18-11-6-14(2)12-15(18)3)26(22,23)17-9-7-16(25-4)8-10-17/h6-12H,5,13H2,1-4H3
InChIKeyWNZDZBDUGCJKKD-UHFFFAOYSA-N
XLogP3.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,4,6-trimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100518788
ethyl 2-(2-methoxy-5-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517701
ethyl 2-(2,3-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517214
ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate
CID 100519635
ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 95050818
ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517631
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
CID 100503333
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-ethylacetamide
CID 30170440
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate
CID 100519815
ethyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50892222
ethyl 2-(2,4-dichloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50892167
ethyl 2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetate
CID 50892875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate (CID 100515323) is ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate is CCOC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The InChIKey is WNZDZBDUGCJKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-5-24-19(21)13-20(18-11-6-14(2)12-15(18)3)26(22,23)17-9-7-16(25-4)8-10-17/h6-12H,5,13H2,1-4H3.
What are the key properties of ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate has a molecular weight of 393.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate is sourced from PubChem (CID 100515323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).