(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate

C18H18N4O5S — CID 55500365

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C18H18N4O5S/c1-12(2)22-28(24,25)15-7-5-13(6-8-15)18(23)26-11-16-20-17(21-27-16)14-4-3-9-19-10-14/h3-10,12,22H,11H2,1-2H3
InChIKeyVQNBWKRZOIQJSC-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.18
Rot. Bonds7

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate (PubChem CID 55500365) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
PubChem CID55500365
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C18H18N4O5S/c1-12(2)22-28(24,25)15-7-5-13(6-8-15)18(23)26-11-16-20-17(21-27-16)14-4-3-9-19-10-14/h3-10,12,22H,11H2,1-2H3
InChIKeyVQNBWKRZOIQJSC-UHFFFAOYSA-N
XLogP2.18
TPSA124.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 55492264
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55491693
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate
CID 30259115
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55500019
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-5-sulfamoylbenzoate
CID 55492427
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 55499088
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55486745
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(tetrazol-1-yl)benzoate
CID 55494808
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55939166
(5-phenyl-1,2-oxazol-3-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55475167
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55939073

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate (CID 55500365) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is VQNBWKRZOIQJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-12(2)22-28(24,25)15-7-5-13(6-8-15)18(23)26-11-16-20-17(21-27-16)14-4-3-9-19-10-14/h3-10,12,22H,11H2,1-2H3.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 402.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 55500365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).