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

C21H16FN3O5S2 — CID 27375521

IUPAC2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1F
InChIInChI=1S/C21H16FN3O5S2/c1-12-3-5-14(10-15(12)22)25(2)32(26,27)18-7-8-31-19(18)21-23-20(24-30-21)13-4-6-16-17(9-13)29-11-28-16/h3-10H,11H2,1-2H3
InChIKeyNEPURIXBJDLOLL-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.47
Rot. Bonds5

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

2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide (PubChem CID 27375521) has the molecular formula C21H16FN3O5S2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
PubChem CID27375521
Molecular FormulaC21H16FN3O5S2
Molecular Weight473.51 g/mol
Exact Mass473.05
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1F
InChIInChI=1S/C21H16FN3O5S2/c1-12-3-5-14(10-15(12)22)25(2)32(26,27)18-7-8-31-19(18)21-23-20(24-30-21)13-4-6-16-17(9-13)29-11-28-16/h3-10H,11H2,1-2H3
InChIKeyNEPURIXBJDLOLL-UHFFFAOYSA-N
XLogP4.47
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide (CID 27375521) is 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide is Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1F.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide?
The InChIKey is NEPURIXBJDLOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O5S2/c1-12-3-5-14(10-15(12)22)25(2)32(26,27)18-7-8-31-19(18)21-23-20(24-30-21)13-4-6-16-17(9-13)29-11-28-16/h3-10H,11H2,1-2H3.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide?
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide has a molecular weight of 473.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 27375521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).