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

C22H19N3O5S2 — CID 27375759

IUPAC2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
SMILESCc1cc(C)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)c1
InChIInChI=1S/C22H19N3O5S2/c1-13-8-14(2)10-16(9-13)25(3)32(26,27)19-6-7-31-20(19)22-23-21(24-30-22)15-4-5-17-18(11-15)29-12-28-17/h4-11H,12H2,1-3H3
InChIKeyMOHBPDNCJHXYMX-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.64
Rot. Bonds5

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

2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide (PubChem CID 27375759) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
PubChem CID27375759
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
SMILESCc1cc(C)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)c1
InChIInChI=1S/C22H19N3O5S2/c1-13-8-14(2)10-16(9-13)25(3)32(26,27)19-6-7-31-20(19)22-23-21(24-30-22)15-4-5-17-18(11-15)29-12-28-17/h4-11H,12H2,1-3H3
InChIKeyMOHBPDNCJHXYMX-UHFFFAOYSA-N
XLogP4.64
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide
CID 30850192
N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 30850142
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 30850139
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375451
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-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375407
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 45498593
2-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-methylphenyl)thiophene-3-sulfonamide
CID 27375392
N-(3,4-dimethoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 53077450
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 53077459
N-(4-fluorophenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375148
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide
CID 53077498

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide (CID 27375759) is 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide is Cc1cc(C)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide?
The InChIKey is MOHBPDNCJHXYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c1-13-8-14(2)10-16(9-13)25(3)32(26,27)19-6-7-31-20(19)22-23-21(24-30-22)15-4-5-17-18(11-15)29-12-28-17/h4-11H,12H2,1-3H3.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide?
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide has a molecular weight of 469.54 g/mol, XLogP of 4.64, 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-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 27375759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).