N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide

C21H17F2N3O5S2 — CID 30850182

IUPACN-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
SMILESCOc1cc(OC)cc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C21H17F2N3O5S2/c1-26(13-4-5-16(22)17(23)10-13)33(27,28)18-6-7-32-19(18)21-24-20(25-31-21)12-8-14(29-2)11-15(9-12)30-3/h4-11H,1-3H3
InChIKeyFDDNHOJMNKLRHQ-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.59
Rot. Bonds7

About N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide

N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide (PubChem CID 30850182) has the molecular formula C21H17F2N3O5S2 and a molecular weight of 493.51 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
PubChem CID30850182
Molecular FormulaC21H17F2N3O5S2
Molecular Weight493.51 g/mol
Exact Mass493.06
IUPAC NameN-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
SMILESCOc1cc(OC)cc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C21H17F2N3O5S2/c1-26(13-4-5-16(22)17(23)10-13)33(27,28)18-6-7-32-19(18)21-24-20(25-31-21)12-8-14(29-2)11-15(9-12)30-3/h4-11H,1-3H3
InChIKeyFDDNHOJMNKLRHQ-UHFFFAOYSA-N
XLogP4.59
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide (CID 30850182) is N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide is COc1cc(OC)cc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)c(F)c3)n2)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide?
The InChIKey is FDDNHOJMNKLRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O5S2/c1-26(13-4-5-16(22)17(23)10-13)33(27,28)18-6-7-32-19(18)21-24-20(25-31-21)12-8-14(29-2)11-15(9-12)30-3/h4-11H,1-3H3.
What are the key properties of N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide?
N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide has a molecular weight of 493.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 30850182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).