ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate

C17H19NO5S2 — CID 1314336

IUPACethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C17H19NO5S2/c1-3-22-17(19)12-23-14-7-9-16(10-8-14)25(20,21)18-13-5-4-6-15(11-13)24-2/h4-11,18H,3,12H2,1-2H3
InChIKeyPECVTSDTSAXAPF-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.15
Rot. Bonds8

About ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate

ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate (PubChem CID 1314336) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate
PubChem CID1314336
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC Nameethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C17H19NO5S2/c1-3-22-17(19)12-23-14-7-9-16(10-8-14)25(20,21)18-13-5-4-6-15(11-13)24-2/h4-11,18H,3,12H2,1-2H3
InChIKeyPECVTSDTSAXAPF-UHFFFAOYSA-N
XLogP3.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate (CID 1314336) is ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1.
What is the InChIKey of ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate?
The InChIKey is PECVTSDTSAXAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S2/c1-3-22-17(19)12-23-14-7-9-16(10-8-14)25(20,21)18-13-5-4-6-15(11-13)24-2/h4-11,18H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate?
ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate has a molecular weight of 381.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate is sourced from PubChem (CID 1314336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).