3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C16H12F3N3O3S — CID 123236023

IUPAC3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)n2ccc(C=Cc3noc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C16H12F3N3O3S/c1-11-2-5-13(6-3-11)26(23,24)22-9-8-12(10-22)4-7-14-20-15(25-21-14)16(17,18)19/h2-10H,1H3
InChIKeyJRMKVZKMDUHYQR-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.61
Rot. Bonds4

About 3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 123236023) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is 3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID123236023
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)n2ccc(C=Cc3noc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C16H12F3N3O3S/c1-11-2-5-13(6-3-11)26(23,24)22-9-8-12(10-22)4-7-14-20-15(25-21-14)16(17,18)19/h2-10H,1H3
InChIKeyJRMKVZKMDUHYQR-UHFFFAOYSA-N
XLogP3.61
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 123236023) is 3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)n2ccc(C=Cc3noc(C(F)(F)F)n3)c2)cc1.
What is the InChIKey of 3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is JRMKVZKMDUHYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-11-2-5-13(6-3-11)26(23,24)22-9-8-12(10-22)4-7-14-20-15(25-21-14)16(17,18)19/h2-10H,1H3.
What are the key properties of 3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 383.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 123236023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).