2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate

C18H15F3N4O4S — CID 171342716

IUPAC2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C18H15F3N4O4S/c19-18(20,21)14-5-1-12(2-6-14)16-11-25(24-23-16)9-10-29-17(26)13-3-7-15(8-4-13)30(22,27)28/h1-8,11H,9-10H2,(H2,22,27,28)
InChIKeyNIDOYRIUFNGOLJ-UHFFFAOYSA-N
MW440.40 g/mol
LogP2.47
Rot. Bonds6

About 2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate

2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate (PubChem CID 171342716) has the molecular formula C18H15F3N4O4S and a molecular weight of 440.40 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate
PubChem CID171342716
Molecular FormulaC18H15F3N4O4S
Molecular Weight440.40 g/mol
Exact Mass440.08
IUPAC Name2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C18H15F3N4O4S/c19-18(20,21)14-5-1-12(2-6-14)16-11-25(24-23-16)9-10-29-17(26)13-3-7-15(8-4-13)30(22,27)28/h1-8,11H,9-10H2,(H2,22,27,28)
InChIKeyNIDOYRIUFNGOLJ-UHFFFAOYSA-N
XLogP2.47
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate (CID 171342716) is 2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate is NS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate?
The InChIKey is NIDOYRIUFNGOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4S/c19-18(20,21)14-5-1-12(2-6-14)16-11-25(24-23-16)9-10-29-17(26)13-3-7-15(8-4-13)30(22,27)28/h1-8,11H,9-10H2,(H2,22,27,28).
What are the key properties of 2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate?
2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate has a molecular weight of 440.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate is sourced from PubChem (CID 171342716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).