2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid

C17H12F3N3O5S — CID 142094910

IUPAC2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C17H12F3N3O5S/c18-17(19,20)12-5-1-10(2-6-12)15-22-16(28-23-15)11-3-7-13(8-4-11)29(26,27)21-9-14(24)25/h1-8,21H,9H2,(H,24,25)
InChIKeySRTWHQWMMPSXQH-UHFFFAOYSA-N
MW427.36 g/mol
LogP2.79
Rot. Bonds6

About 2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid

2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid (PubChem CID 142094910) has the molecular formula C17H12F3N3O5S and a molecular weight of 427.36 g/mol. Its IUPAC name is 2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid
PubChem CID142094910
Molecular FormulaC17H12F3N3O5S
Molecular Weight427.36 g/mol
Exact Mass427.04
IUPAC Name2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C17H12F3N3O5S/c18-17(19,20)12-5-1-10(2-6-12)15-22-16(28-23-15)11-3-7-13(8-4-11)29(26,27)21-9-14(24)25/h1-8,21H,9H2,(H,24,25)
InChIKeySRTWHQWMMPSXQH-UHFFFAOYSA-N
XLogP2.79
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid (CID 142094910) is 2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1.
What is the InChIKey of 2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid?
The InChIKey is SRTWHQWMMPSXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O5S/c18-17(19,20)12-5-1-10(2-6-12)15-22-16(28-23-15)11-3-7-13(8-4-11)29(26,27)21-9-14(24)25/h1-8,21H,9H2,(H,24,25).
What are the key properties of 2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid?
2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid has a molecular weight of 427.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 142094910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).