3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C19H19N3O5S — CID 53133731

IUPAC3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)cc1
InChIInChI=1S/C19H19N3O5S/c1-26-15-9-7-14(8-10-15)13-20-18(23)19-21-17(22-27-19)11-12-28(24,25)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,20,23)
InChIKeyDRGFIVNYJJXCGH-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.02
Rot. Bonds8

About 3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53133731) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53133731
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)cc1
InChIInChI=1S/C19H19N3O5S/c1-26-15-9-7-14(8-10-15)13-20-18(23)19-21-17(22-27-19)11-12-28(24,25)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,20,23)
InChIKeyDRGFIVNYJJXCGH-UHFFFAOYSA-N
XLogP2.02
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133962
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-propyl-1,2,4-oxadiazole-5-carboxamide
CID 53133939
N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133793
3-[2-(4-chlorophenyl)sulfonylethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133847
3-(benzenesulfonylmethyl)-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5299617
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133965
N-[3-(diethylamino)propyl]-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133928
3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133770
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133966
3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 29127360
3-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 51283662
3-[2-(benzenesulfonyl)ethyl]-N-[(2R)-1-(furan-2-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxamide
CID 95092659

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 53133731) is 3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(CNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)cc1.
What is the InChIKey of 3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is DRGFIVNYJJXCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-26-15-9-7-14(8-10-15)13-20-18(23)19-21-17(22-27-19)11-12-28(24,25)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,20,23).
What are the key properties of 3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53133731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).