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

C20H20ClN3O5S — CID 2642874

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccccc3)o2)ccc1Cl
InChIInChI=1S/C20H20ClN3O5S/c1-3-24(4-2)30(26,27)17-12-15(10-11-16(17)21)20(25)28-13-18-22-23-19(29-18)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3
InChIKeyZLZNXJVMSLFGMM-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.78
Rot. Bonds8

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 2642874) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID2642874
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccccc3)o2)ccc1Cl
InChIInChI=1S/C20H20ClN3O5S/c1-3-24(4-2)30(26,27)17-12-15(10-11-16(17)21)20(25)28-13-18-22-23-19(29-18)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3
InChIKeyZLZNXJVMSLFGMM-UHFFFAOYSA-N
XLogP3.78
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.78
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-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]-[4-(1-piperidinylsulfonyl)phenyl]methanone
CID 2349433
2-Chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 155551712
(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-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloro-N,N-diethylbenzenesulfonamide
CID 1040608
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate
CID 2377970
(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

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate (CID 2642874) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccccc3)o2)ccc1Cl.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is ZLZNXJVMSLFGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-3-24(4-2)30(26,27)17-12-15(10-11-16(17)21)20(25)28-13-18-22-23-19(29-18)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 449.92 g/mol, XLogP of 3.78, 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 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2642874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).