(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C14H17N3O5S — CID 31047019

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc(C)no2)cc1
InChIInChI=1S/C14H17N3O5S/c1-10-4-6-12(7-5-10)23(19,20)17(3)8-14(18)21-9-13-15-11(2)16-22-13/h4-7H,8-9H2,1-3H3
InChIKeyHBTZKYLVYGNJMH-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.05
Rot. Bonds6

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 31047019) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID31047019
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc(C)no2)cc1
InChIInChI=1S/C14H17N3O5S/c1-10-4-6-12(7-5-10)23(19,20)17(3)8-14(18)21-9-13-15-11(2)16-22-13/h4-7H,8-9H2,1-3H3
InChIKeyHBTZKYLVYGNJMH-UHFFFAOYSA-N
XLogP1.05
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 8749615
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55563076
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 42965831
(5-chloro-2-methoxyphenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 46617678
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 42982566
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533367
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169614
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 24649043
N-(2-hydrazinyl-2-oxoethyl)-N,4-dimethylbenzenesulfonamide
CID 2302661

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 31047019) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc(C)no2)cc1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is HBTZKYLVYGNJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-10-4-6-12(7-5-10)23(19,20)17(3)8-14(18)21-9-13-15-11(2)16-22-13/h4-7H,8-9H2,1-3H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 339.37 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 31047019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).