4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide

C13H14N2O4S — CID 47035217

IUPAC4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide
SMILESCc1cc(CS(=O)(=O)Cc2ccc(C(N)=O)cc2)no1
InChIInChI=1S/C13H14N2O4S/c1-9-6-12(15-19-9)8-20(17,18)7-10-2-4-11(5-3-10)13(14)16/h2-6H,7-8H2,1H3,(H2,14,16)
InChIKeyAGDUMKGBZHOXLR-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.20
Rot. Bonds5

About 4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide

4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide (PubChem CID 47035217) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide.

Molecular Properties

Compound Name4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide
PubChem CID47035217
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide
SMILESCc1cc(CS(=O)(=O)Cc2ccc(C(N)=O)cc2)no1
InChIInChI=1S/C13H14N2O4S/c1-9-6-12(15-19-9)8-20(17,18)7-10-2-4-11(5-3-10)13(14)16/h2-6H,7-8H2,1H3,(H2,14,16)
InChIKeyAGDUMKGBZHOXLR-UHFFFAOYSA-N
XLogP1.20
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(5-phenyl-1,2-oxazol-3-yl)butanamide
CID 66559118
3-Phenyl-5-[(phenylsulfonyl)methyl]isoxazole
CID 1479607
3-Isoxazolecarboxamide, N-hydroxy-5-[[(4-methylphenyl)sulfinyl]methyl]-
CID 11242956
4-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 66557925
N-hydroxy-2-methyl-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-methylsulfonylbutanamide
CID 66558021
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(3-phenyl-1,2-oxazol-5-yl)butanamide
CID 66559115
4-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 66559119
4-[3-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 71453381
N-hydroxy-5-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole-3-carboxamide
CID 11231744
3-Isoxazolecarboxamide, N-hydroxy-5-[[(4-methylphenyl)thio]methyl]-
CID 11288532
N-hydroxy-5-[(2-propan-2-ylphenyl)sulfonylmethyl]-1,2-oxazole-3-carboxamide
CID 11324783
3,5-Dimethyl-4-{[(4-nitrophenyl)sulfonyl]methyl}isoxazole
CID 1471880

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide?
The IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide (CID 47035217) is 4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide.
What is the SMILES notation for 4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide?
The canonical SMILES for 4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide is Cc1cc(CS(=O)(=O)Cc2ccc(C(N)=O)cc2)no1.
What is the InChIKey of 4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide?
The InChIKey is AGDUMKGBZHOXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-9-6-12(15-19-9)8-20(17,18)7-10-2-4-11(5-3-10)13(14)16/h2-6H,7-8H2,1H3,(H2,14,16).
What are the key properties of 4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide?
4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide has a molecular weight of 294.33 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylmethyl]benzamide is sourced from PubChem (CID 47035217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).