3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide

C21H19N3O3S2 — CID 50839105

IUPAC3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESCc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCCc4cccs4)c3)n2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-15-7-9-16(10-8-15)20-23-21(27-24-20)17-4-2-6-19(14-17)29(25,26)22-12-11-18-5-3-13-28-18/h2-10,13-14,22H,11-12H2,1H3
InChIKeyJTPZXSUXAUUBOK-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.29
Rot. Bonds7

About 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide (PubChem CID 50839105) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide
PubChem CID50839105
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESCc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCCc4cccs4)c3)n2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-15-7-9-16(10-8-15)20-23-21(27-24-20)17-4-2-6-19(14-17)29(25,26)22-12-11-18-5-3-13-28-18/h2-10,13-14,22H,11-12H2,1H3
InChIKeyJTPZXSUXAUUBOK-UHFFFAOYSA-N
XLogP4.29
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50838999
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 53095647
3-bromo-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 3793268
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50837756
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbenzenesulfonamide
CID 110324032
N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50839253
4-(2,5-dimethyl-1,3-oxazol-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110675358
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839104
2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(thiophen-2-ylmethyl)thiophene-3-sulfonamide
CID 50822038
N-benzyl-N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839258
N-(2,5-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839280
2-(methylamino)-N-(2-thiophen-2-ylethyl)pyridine-4-sulfonamide
CID 62145049

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide (CID 50839105) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide is Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCCc4cccs4)c3)n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The InChIKey is JTPZXSUXAUUBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-15-7-9-16(10-8-15)20-23-21(27-24-20)17-4-2-6-19(14-17)29(25,26)22-12-11-18-5-3-13-28-18/h2-10,13-14,22H,11-12H2,1H3.
What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide has a molecular weight of 425.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 50839105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).