ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate

C20H23NO6S2 — CID 100519815

IUPACethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)CN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C20H23NO6S2/c1-4-26-19(22)14-21(16-8-6-7-15(13-16)20(23)27-5-2)29(24,25)18-11-9-17(28-3)10-12-18/h6-13H,4-5,14H2,1-3H3
InChIKeyAGQRQMQJTZMNLP-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.34
Rot. Bonds9

About ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate

ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate (PubChem CID 100519815) has the molecular formula C20H23NO6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate
PubChem CID100519815
Molecular FormulaC20H23NO6S2
Molecular Weight437.54 g/mol
Exact Mass437.10
IUPAC Nameethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)CN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C20H23NO6S2/c1-4-26-19(22)14-21(16-8-6-7-15(13-16)20(23)27-5-2)29(24,25)18-11-9-17(28-3)10-12-18/h6-13H,4-5,14H2,1-3H3
InChIKeyAGQRQMQJTZMNLP-UHFFFAOYSA-N
XLogP3.34
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 95050818
ethyl 2-(2,4,6-trimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100518788
ethyl 2-(2,3-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517214
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100515323
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577
ethyl 2-(N-(4-methylsulfanylphenyl)sulfonyl-2-phenylanilino)acetate
CID 100519635
ethyl 2-(2-methoxy-5-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517701
ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517631
2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid
CID 100515862
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate (CID 100519815) is ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate is CCOC(=O)CN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate?
The InChIKey is AGQRQMQJTZMNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S2/c1-4-26-19(22)14-21(16-8-6-7-15(13-16)20(23)27-5-2)29(24,25)18-11-9-17(28-3)10-12-18/h6-13H,4-5,14H2,1-3H3.
What are the key properties of ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate?
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate has a molecular weight of 437.54 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 100519815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).