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

C21H18ClN3O5S2 — CID 53077452

IUPAC2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3Cl)no2)cc1OC
InChIInChI=1S/C21H18ClN3O5S2/c1-25(13-8-9-16(28-2)17(12-13)29-3)32(26,27)18-10-11-31-19(18)21-23-20(24-30-21)14-6-4-5-7-15(14)22/h4-12H,1-3H3
InChIKeyJLZFNUKPSWGYOP-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.96
Rot. Bonds7

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

2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide (PubChem CID 53077452) has the molecular formula C21H18ClN3O5S2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
PubChem CID53077452
Molecular FormulaC21H18ClN3O5S2
Molecular Weight491.98 g/mol
Exact Mass491.04
IUPAC Name2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3Cl)no2)cc1OC
InChIInChI=1S/C21H18ClN3O5S2/c1-25(13-8-9-16(28-2)17(12-13)29-3)32(26,27)18-10-11-31-19(18)21-23-20(24-30-21)14-6-4-5-7-15(14)22/h4-12H,1-3H3
InChIKeyJLZFNUKPSWGYOP-UHFFFAOYSA-N
XLogP4.96
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 53077450
N-(3-chloro-4-methoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375524
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375708
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 45498593
2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375414
N-(4-chlorophenyl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 30850188
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 53077459
2-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-methylphenyl)thiophene-3-sulfonamide
CID 27375392
2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-propan-2-ylphenyl)thiophene-3-sulfonamide
CID 53077432
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375451
N-(4-fluorophenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375148
N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 30850142

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide?
The IUPAC name of 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide (CID 53077452) is 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide is COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3Cl)no2)cc1OC.
What is the InChIKey of 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide?
The InChIKey is JLZFNUKPSWGYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S2/c1-25(13-8-9-16(28-2)17(12-13)29-3)32(26,27)18-10-11-31-19(18)21-23-20(24-30-21)14-6-4-5-7-15(14)22/h4-12H,1-3H3.
What are the key properties of 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide?
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide has a molecular weight of 491.98 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 53077452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).