3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

C19H19N3O4S2 — CID 43974102

IUPAC3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2nnc(Cc3ccc(SC)cc3)o2)c1
InChIInChI=1S/C19H19N3O4S2/c1-3-28(24,25)16-6-4-5-14(12-16)18(23)20-19-22-21-17(26-19)11-13-7-9-15(27-2)10-8-13/h4-10,12H,3,11H2,1-2H3,(H,20,22,23)
InChIKeyDBZSLVZOKPVLHW-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.43
Rot. Bonds7

About 3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43974102) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID43974102
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2nnc(Cc3ccc(SC)cc3)o2)c1
InChIInChI=1S/C19H19N3O4S2/c1-3-28(24,25)16-6-4-5-14(12-16)18(23)20-19-22-21-17(26-19)11-13-7-9-15(27-2)10-8-13/h4-10,12H,3,11H2,1-2H3,(H,20,22,23)
InChIKeyDBZSLVZOKPVLHW-UHFFFAOYSA-N
XLogP3.43
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethylsulfonyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975189
4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974919
4-(dipropylsulfamoyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974001
2,6-difluoro-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974057
3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975188
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylbenzamide
CID 44921813
3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975347
4-[butyl(methyl)sulfamoyl]-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974066
4-(benzenesulfonyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974118
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 43973998
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfanylbenzamide
CID 44921962
3-chloro-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973710

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43974102) is 3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is CCS(=O)(=O)c1cccc(C(=O)Nc2nnc(Cc3ccc(SC)cc3)o2)c1.
What is the InChIKey of 3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is DBZSLVZOKPVLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-3-28(24,25)16-6-4-5-14(12-16)18(23)20-19-22-21-17(26-19)11-13-7-9-15(27-2)10-8-13/h4-10,12H,3,11H2,1-2H3,(H,20,22,23).
What are the key properties of 3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 417.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43974102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).