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

C20H13F2N3O5S2 — CID 30850183

IUPAC2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide
SMILESCN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C20H13F2N3O5S2/c1-25(12-3-4-13(21)14(22)9-12)32(26,27)17-6-7-31-18(17)20-23-19(24-30-20)11-2-5-15-16(8-11)29-10-28-15/h2-9H,10H2,1H3
InChIKeyXSDDUTDXPLWCAS-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.30
Rot. Bonds5

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

2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide (PubChem CID 30850183) has the molecular formula C20H13F2N3O5S2 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide
PubChem CID30850183
Molecular FormulaC20H13F2N3O5S2
Molecular Weight477.47 g/mol
Exact Mass477.03
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide
SMILESCN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C20H13F2N3O5S2/c1-25(12-3-4-13(21)14(22)9-12)32(26,27)17-6-7-31-18(17)20-23-19(24-30-20)11-2-5-15-16(8-11)29-10-28-15/h2-9H,10H2,1H3
InChIKeyXSDDUTDXPLWCAS-UHFFFAOYSA-N
XLogP4.30
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2233459
2-(((3-(benzo[d][1,3]dioxol-5-yl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373276
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 27375472
2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375517
2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375518
2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375520
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375521
N-(1,3-benzodioxol-5-yl)-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 30850140
N-(3,4-difluorophenyl)-2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 30850182
2-({[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-benzyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373423
2-({[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-pentyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373465
2-({[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-(2-methoxyethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373607

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide (CID 30850183) is 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide is CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide?
The InChIKey is XSDDUTDXPLWCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O5S2/c1-25(12-3-4-13(21)14(22)9-12)32(26,27)17-6-7-31-18(17)20-23-19(24-30-20)11-2-5-15-16(8-11)29-10-28-15/h2-9H,10H2,1H3.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide?
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide has a molecular weight of 477.47 g/mol, XLogP of 4.30, 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-(3,4-difluorophenyl)-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 30850183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).