3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide

C13H15N3O4S — CID 46354958

IUPAC3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C13H15N3O4S/c1-9(2)14-12(17)13-15-11(16-20-13)8-21(18,19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17)
InChIKeyMSUPJJDKABNADO-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.18
Rot. Bonds5

About 3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide

3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 46354958) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID46354958
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C13H15N3O4S/c1-9(2)14-12(17)13-15-11(16-20-13)8-21(18,19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17)
InChIKeyMSUPJJDKABNADO-UHFFFAOYSA-N
XLogP1.18
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonylmethyl)-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5299617
3-(benzenesulfonylmethyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 22579342
azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone
CID 22579327
3-[2-(benzenesulfonyl)ethyl]-N-[(2R)-1-(furan-2-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxamide
CID 95092659
3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16764616
3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide
CID 22579394
3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084023
N-[(2R)-butan-2-yl]-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 95092694
3-(benzenesulfonylmethyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 22579368
ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate
CID 22579326
3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133731
3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 53213816

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (CID 46354958) is 3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is CC(C)NC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is MSUPJJDKABNADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9(2)14-12(17)13-15-11(16-20-13)8-21(18,19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17).
What are the key properties of 3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 309.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 46354958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).