(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate

C17H19N3O5S — CID 55555943

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(C(C)(C)C)no2)c1
InChIInChI=1S/C17H19N3O5S/c1-5-9-18-26(22,23)13-8-6-7-12(10-13)15(21)24-11-14-19-16(20-25-14)17(2,3)4/h1,6-8,10,18H,9,11H2,2-4H3
InChIKeyUUGOUYPEOCNMAM-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.64
Rot. Bonds6

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 55555943) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID55555943
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(C(C)(C)C)no2)c1
InChIInChI=1S/C17H19N3O5S/c1-5-9-18-26(22,23)13-8-6-7-12(10-13)15(21)24-11-14-19-16(20-25-14)17(2,3)4/h1,6-8,10,18H,9,11H2,2-4H3
InChIKeyUUGOUYPEOCNMAM-UHFFFAOYSA-N
XLogP1.64
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.64
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

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate
CID 31530709
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 30599756
(1-phenylimidazol-2-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 99835613
(3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449951
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851740
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
CID 46535324
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate
CID 16595617
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 8006710
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851930
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55476538
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851731
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
CID 55476079

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate (CID 55555943) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(C(C)(C)C)no2)c1.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is UUGOUYPEOCNMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-5-9-18-26(22,23)13-8-6-7-12(10-13)15(21)24-11-14-19-16(20-25-14)17(2,3)4/h1,6-8,10,18H,9,11H2,2-4H3.
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 377.42 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 55555943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).