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

C21H18ClN3O3S2 — CID 27375451

IUPAC2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
SMILESCc1cc(C)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(Cl)c3)no2)c1
InChIInChI=1S/C21H18ClN3O3S2/c1-13-9-14(2)11-17(10-13)25(3)30(26,27)18-7-8-29-19(18)21-23-20(24-28-21)15-5-4-6-16(22)12-15/h4-12H,1-3H3
InChIKeyCDNIDTUWBIBDQL-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.56
Rot. Bonds5

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

2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide (PubChem CID 27375451) has the molecular formula C21H18ClN3O3S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
PubChem CID27375451
Molecular FormulaC21H18ClN3O3S2
Molecular Weight459.98 g/mol
Exact Mass459.05
IUPAC Name2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
SMILESCc1cc(C)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(Cl)c3)no2)c1
InChIInChI=1S/C21H18ClN3O3S2/c1-13-9-14(2)11-17(10-13)25(3)30(26,27)18-7-8-29-19(18)21-23-20(24-28-21)15-5-4-6-16(22)12-15/h4-12H,1-3H3
InChIKeyCDNIDTUWBIBDQL-UHFFFAOYSA-N
XLogP5.56
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 53077459
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375759
N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375407
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide
CID 30850192
N-(3,4-dimethoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 53077450
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-chloro-4-methoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375524
N-(4-chlorophenyl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 30850188
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide
CID 53077498
N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 30850142
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide?
The IUPAC name of 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide (CID 27375451) is 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)-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(-c3cccc(Cl)c3)no2)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide?
The InChIKey is CDNIDTUWBIBDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2/c1-13-9-14(2)11-17(10-13)25(3)30(26,27)18-7-8-29-19(18)21-23-20(24-28-21)15-5-4-6-16(22)12-15/h4-12H,1-3H3.
What are the key properties of 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide?
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide has a molecular weight of 459.98 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 27375451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).