(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C22H23N3O5S — CID 2081397

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H23N3O5S/c1-3-25(4-2)31(27,28)19-13-10-17(11-14-19)12-15-21(26)29-16-20-23-24-22(30-20)18-8-6-5-7-9-18/h5-15H,3-4,16H2,1-2H3/b15-12+
InChIKeyKFFNEXKXWAAPLY-NTCAYCPXSA-N
MW441.51 g/mol
LogP3.52
Rot. Bonds9

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 2081397) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID2081397
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H23N3O5S/c1-3-25(4-2)31(27,28)19-13-10-17(11-14-19)12-15-21(26)29-16-20-23-24-22(30-20)18-8-6-5-7-9-18/h5-15H,3-4,16H2,1-2H3/b15-12+
InChIKeyKFFNEXKXWAAPLY-NTCAYCPXSA-N
XLogP3.52
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate
CID 5178828
N,N-diethyl-4-(1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 655511
N,4-dimethyl-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 2372906
Ethyl 5-(4-sulfamoylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 151887648
4-[5-(2-Phenylethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 153526874
4-(5-Cyclohexyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 153526881
N,N-Diethyl-4-[5-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 647790
{5-[4-(Piperidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 648859
N,N-Diethyl-4-[5-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 651687
N,N-Diethyl-4-(5-methylsulfanyl-[1,3,4]oxadiazol-2-yl)-benzenesulfonamide
CID 860211
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2080327
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2089447

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 2081397) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is KFFNEXKXWAAPLY-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-3-25(4-2)31(27,28)19-13-10-17(11-14-19)12-15-21(26)29-16-20-23-24-22(30-20)18-8-6-5-7-9-18/h5-15H,3-4,16H2,1-2H3/b15-12+.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 441.51 g/mol, XLogP of 3.52, 9 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 (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2081397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).