2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide

C22H20FN3O4S2 — CID 27375517

IUPAC2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
SMILESCCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)cc1
InChIInChI=1S/C22H20FN3O4S2/c1-4-29-17-9-6-15(7-10-17)21-24-22(30-25-21)20-19(11-12-31-20)32(27,28)26(3)16-8-5-14(2)18(23)13-16/h5-13H,4H2,1-3H3
InChIKeyKDQBTHLRXIWSLE-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.14
Rot. Bonds7

About 2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide

2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide (PubChem CID 27375517) has the molecular formula C22H20FN3O4S2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
PubChem CID27375517
Molecular FormulaC22H20FN3O4S2
Molecular Weight473.55 g/mol
Exact Mass473.09
IUPAC Name2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
SMILESCCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)cc1
InChIInChI=1S/C22H20FN3O4S2/c1-4-29-17-9-6-15(7-10-17)21-24-22(30-25-21)20-19(11-12-31-20)32(27,28)26(3)16-8-5-14(2)18(23)13-16/h5-13H,4H2,1-3H3
InChIKeyKDQBTHLRXIWSLE-UHFFFAOYSA-N
XLogP5.14
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide (CID 27375517) is 2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide is CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide?
The InChIKey is KDQBTHLRXIWSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S2/c1-4-29-17-9-6-15(7-10-17)21-24-22(30-25-21)20-19(11-12-31-20)32(27,28)26(3)16-8-5-14(2)18(23)13-16/h5-13H,4H2,1-3H3.
What are the key properties of 2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide?
2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide has a molecular weight of 473.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 27375517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).