ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate

C27H22F5N3O7S2 — CID 118342844

IUPACethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(Oc2cc(F)c(S(=O)(=O)N(Cc3ccc(OC)cc3OC)c3ncns3)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F5N3O7S2/c1-4-41-25(36)16-7-17(27(30,31)32)9-19(8-16)42-23-11-21(29)24(12-20(23)28)44(37,38)35(26-33-14-34-43-26)13-15-5-6-18(39-2)10-22(15)40-3/h5-12,14H,4,13H2,1-3H3
InChIKeyRORXZPCPHHOJGR-UHFFFAOYSA-N
MW659.61 g/mol
LogP6.22
Rot. Bonds11

About ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate

ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate (PubChem CID 118342844) has the molecular formula C27H22F5N3O7S2 and a molecular weight of 659.61 g/mol. Its IUPAC name is ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
PubChem CID118342844
Molecular FormulaC27H22F5N3O7S2
Molecular Weight659.61 g/mol
Exact Mass659.08
IUPAC Nameethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(Oc2cc(F)c(S(=O)(=O)N(Cc3ccc(OC)cc3OC)c3ncns3)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F5N3O7S2/c1-4-41-25(36)16-7-17(27(30,31)32)9-19(8-16)42-23-11-21(29)24(12-20(23)28)44(37,38)35(26-33-14-34-43-26)13-15-5-6-18(39-2)10-22(15)40-3/h5-12,14H,4,13H2,1-3H3
InChIKeyRORXZPCPHHOJGR-UHFFFAOYSA-N
XLogP6.22
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate (CID 118342844) is ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(Oc2cc(F)c(S(=O)(=O)N(Cc3ccc(OC)cc3OC)c3ncns3)cc2F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate?
The InChIKey is RORXZPCPHHOJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N3O7S2/c1-4-41-25(36)16-7-17(27(30,31)32)9-19(8-16)42-23-11-21(29)24(12-20(23)28)44(37,38)35(26-33-14-34-43-26)13-15-5-6-18(39-2)10-22(15)40-3/h5-12,14H,4,13H2,1-3H3.
What are the key properties of ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate?
ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate has a molecular weight of 659.61 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 118342844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).