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

C19H19N3O5S — CID 2561822

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1C
InChIInChI=1S/C19H19N3O5S/c1-13-8-9-16(10-14(13)2)28(24,25)20-11-18(23)26-12-17-21-22-19(27-17)15-6-4-3-5-7-15/h3-10,20H,11-12H2,1-2H3
InChIKeyKNNZYRIMWZQJMK-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.38
Rot. Bonds7

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 2561822) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID2561822
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1C
InChIInChI=1S/C19H19N3O5S/c1-13-8-9-16(10-14(13)2)28(24,25)20-11-18(23)26-12-17-21-22-19(27-17)15-6-4-3-5-7-15/h3-10,20H,11-12H2,1-2H3
InChIKeyKNNZYRIMWZQJMK-UHFFFAOYSA-N
XLogP2.38
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-(4-sulfamoylphenyl)-1,3,4-oxadiazole-2-carboxylate
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(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
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(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
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CID 9118516
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CID 16521358
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521597
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528876
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 2561822) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1C.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is KNNZYRIMWZQJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-13-8-9-16(10-14(13)2)28(24,25)20-11-18(23)26-12-17-21-22-19(27-17)15-6-4-3-5-7-15/h3-10,20H,11-12H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 401.44 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2561822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).