ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate

C27H28F2N2O6S2 — CID 118872917

IUPACethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
SMILESCCOC(=O)CN(CCS(N)(=O)=O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C27H28F2N2O6S2/c1-3-36-26(32)16-31(11-12-39(30,34)35)27(33)20-6-4-5-18(13-20)17-37-21-9-7-19(8-10-21)22-14-23(28)24(29)15-25(22)38-2/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,30,34,35)
InChIKeyCAWITQOFFFIQDH-UHFFFAOYSA-N
MW578.66 g/mol
LogP4.23
Rot. Bonds12

About ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate

ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate (PubChem CID 118872917) has the molecular formula C27H28F2N2O6S2 and a molecular weight of 578.66 g/mol. Its IUPAC name is ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
PubChem CID118872917
Molecular FormulaC27H28F2N2O6S2
Molecular Weight578.66 g/mol
Exact Mass578.14
IUPAC Nameethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
SMILESCCOC(=O)CN(CCS(N)(=O)=O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C27H28F2N2O6S2/c1-3-36-26(32)16-31(11-12-39(30,34)35)27(33)20-6-4-5-18(13-20)17-37-21-9-7-19(8-10-21)22-14-23(28)24(29)15-25(22)38-2/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,30,34,35)
InChIKeyCAWITQOFFFIQDH-UHFFFAOYSA-N
XLogP4.23
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate?
The IUPAC name of ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate (CID 118872917) is ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate is CCOC(=O)CN(CCS(N)(=O)=O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1.
What is the InChIKey of ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate?
The InChIKey is CAWITQOFFFIQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O6S2/c1-3-36-26(32)16-31(11-12-39(30,34)35)27(33)20-6-4-5-18(13-20)17-37-21-9-7-19(8-10-21)22-14-23(28)24(29)15-25(22)38-2/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,30,34,35).
What are the key properties of ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate?
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate has a molecular weight of 578.66 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate is sourced from PubChem (CID 118872917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).