(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C18H16ClN3O5S — CID 2464277

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1nnc(-c2ccccc2)o1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O5S/c1-22(28(24,25)15-9-7-14(19)8-10-15)11-17(23)26-12-16-20-21-18(27-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyCHAOQVFGXLMPOR-UHFFFAOYSA-N
MW421.86 g/mol
LogP2.75
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 2464277) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID2464277
Molecular FormulaC18H16ClN3O5S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1nnc(-c2ccccc2)o1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O5S/c1-22(28(24,25)15-9-7-14(19)8-10-15)11-17(23)26-12-16-20-21-18(27-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyCHAOQVFGXLMPOR-UHFFFAOYSA-N
XLogP2.75
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2089447
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2418267
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528787
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-chlorophenyl)sulfanylacetate
CID 2080382
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 2561822
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2998670
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(benzenesulfonamido)propanoate
CID 7909292
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
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
CID 16533241
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4550617

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 2464277) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCc1nnc(-c2ccccc2)o1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is CHAOQVFGXLMPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c1-22(28(24,25)15-9-7-14(19)8-10-15)11-17(23)26-12-16-20-21-18(27-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 421.86 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 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-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2464277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).