1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate

C20H17N3O5S — CID 55449963

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OC(C)c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C20H17N3O5S/c1-3-12-21-29(25,26)17-11-7-10-16(13-17)20(24)27-14(2)18-22-23-19(28-18)15-8-5-4-6-9-15/h1,4-11,13-14,21H,12H2,2H3
InChIKeyISRRZTOEQUBLQJ-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.57
Rot. Bonds7

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 55449963) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID55449963
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OC(C)c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C20H17N3O5S/c1-3-12-21-29(25,26)17-11-7-10-16(13-17)20(24)27-14(2)18-22-23-19(28-18)15-8-5-4-6-9-15/h1,4-11,13-14,21H,12H2,2H3
InChIKeyISRRZTOEQUBLQJ-UHFFFAOYSA-N
XLogP2.57
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(benzenesulfonamido)acetate
CID 31012168
[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 41104549
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate
CID 51928841
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(dimethylamino)benzoate
CID 7593516
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 24626536
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate
CID 46518871
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851930
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 41079120
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 8870596
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7627264

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate (CID 55449963) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OC(C)c2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is ISRRZTOEQUBLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-3-12-21-29(25,26)17-11-7-10-16(13-17)20(24)27-14(2)18-22-23-19(28-18)15-8-5-4-6-9-15/h1,4-11,13-14,21H,12H2,2H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 411.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 55449963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).