N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide

C21H17N3O5S3 — CID 30850139

IUPACN-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H17N3O5S3/c1-24(14-5-8-16-17(11-14)28-12-27-16)32(25,26)18-9-10-31-19(18)21-22-20(23-29-21)13-3-6-15(30-2)7-4-13/h3-11H,12H2,1-2H3
InChIKeyNOZXXSMSSDGXCB-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.74
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide

N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (PubChem CID 30850139) has the molecular formula C21H17N3O5S3 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
PubChem CID30850139
Molecular FormulaC21H17N3O5S3
Molecular Weight487.58 g/mol
Exact Mass487.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H17N3O5S3/c1-24(14-5-8-16-17(11-14)28-12-27-16)32(25,26)18-9-10-31-19(18)21-22-20(23-29-21)13-3-6-15(30-2)7-4-13/h3-11H,12H2,1-2H3
InChIKeyNOZXXSMSSDGXCB-UHFFFAOYSA-N
XLogP4.74
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 30850142
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide
CID 30850192
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375759
N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 45499939
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 45498605
N-(4-fluorophenyl)-N-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375494
N-(4-fluorophenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375148
N-(3,4-dimethoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 53077450
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 45498593
N-(3-chloro-4-methoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375524
2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-ethylphenyl)-N-methylthiophene-3-sulfonamide
CID 30850119
N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 53077475

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (CID 30850139) is N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The InChIKey is NOZXXSMSSDGXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S3/c1-24(14-5-8-16-17(11-14)28-12-27-16)32(25,26)18-9-10-31-19(18)21-22-20(23-29-21)13-3-6-15(30-2)7-4-13/h3-11H,12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide has a molecular weight of 487.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 30850139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).