[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate

C19H19N3O5S — CID 16551650

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(-c3nnco3)cc2)c1
InChIInChI=1S/C19H19N3O5S/c1-3-22(4-2)28(24,25)17-7-5-6-15(12-17)19(23)27-16-10-8-14(9-11-16)18-21-20-13-26-18/h5-13H,3-4H2,1-2H3
InChIKeySUEJUZITJZFVJK-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.99
Rot. Bonds7

About [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate

[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 16551650) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate
PubChem CID16551650
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(-c3nnco3)cc2)c1
InChIInChI=1S/C19H19N3O5S/c1-3-22(4-2)28(24,25)17-7-5-6-15(12-17)19(23)27-16-10-8-14(9-11-16)18-21-20-13-26-18/h5-13H,3-4H2,1-2H3
InChIKeySUEJUZITJZFVJK-UHFFFAOYSA-N
XLogP2.99
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
(3,5-dimethoxyphenyl) 3-(diethylsulfamoyl)benzoate
CID 8753259
[4-(4-fluorobenzoyl)phenyl] 3-(diethylsulfamoyl)benzoate
CID 2713487
4-(diethylsulfamoyl)-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 30870727
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
[4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate
CID 39489515
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
cyanomethyl 3-(diethylsulfamoyl)benzoate
CID 2505913
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
[3-[(3-methoxybenzoyl)amino]phenyl] 3-(diethylsulfamoyl)benzoate
CID 1250260

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate (CID 16551650) is [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(-c3nnco3)cc2)c1.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is SUEJUZITJZFVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-22(4-2)28(24,25)17-7-5-6-15(12-17)19(23)27-16-10-8-14(9-11-16)18-21-20-13-26-18/h5-13H,3-4H2,1-2H3.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 401.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 16551650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).