(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate

C20H21N3O5S — CID 2080308

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C20H21N3O5S/c1-3-23(4-2)29(25,26)17-12-8-11-16(13-17)20(24)27-14-18-21-22-19(28-18)15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3
InChIKeyWINKWEXHMJTNPI-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.12
Rot. Bonds8

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate (PubChem CID 2080308) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate
PubChem CID2080308
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C20H21N3O5S/c1-3-23(4-2)29(25,26)17-12-8-11-16(13-17)20(24)27-14-18-21-22-19(28-18)15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3
InChIKeyWINKWEXHMJTNPI-UHFFFAOYSA-N
XLogP3.12
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(1,3,4-Oxadiazol-2-yl)phenyl]sulfonylmorpholine
CID 2408761
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate
CID 5178828
Ethyl 5-(4-sulfamoylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 151887648
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2080327
N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2087340
(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-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 16532331
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 2483899
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2418267
4-[[5-(3-Morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one
CID 7534391
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 9118516
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528787

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate (CID 2080308) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate?
The InChIKey is WINKWEXHMJTNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-3-23(4-2)29(25,26)17-12-8-11-16(13-17)20(24)27-14-18-21-22-19(28-18)15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate has a molecular weight of 415.47 g/mol, XLogP of 3.12, 8 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 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2080308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).