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

C19H20N4O5S — CID 55492264

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C19H20N4O5S/c1-3-13(2)23-29(25,26)16-8-6-14(7-9-16)19(24)27-12-17-21-18(22-28-17)15-5-4-10-20-11-15/h4-11,13,23H,3,12H2,1-2H3
InChIKeyQPPSQEAVUAPRBK-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.57
Rot. Bonds8

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

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate (PubChem CID 55492264) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
PubChem CID55492264
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C19H20N4O5S/c1-3-13(2)23-29(25,26)16-8-6-14(7-9-16)19(24)27-12-17-21-18(22-28-17)15-5-4-10-20-11-15/h4-11,13,23H,3,12H2,1-2H3
InChIKeyQPPSQEAVUAPRBK-UHFFFAOYSA-N
XLogP2.57
TPSA124.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.57
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-(propan-2-ylsulfamoyl)benzoate
CID 55500365
(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 2-chloro-5-sulfamoylbenzoate
CID 55492427
(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 4-[(2-cyanoacetyl)amino]benzoate
CID 55499088
(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
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55939073
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55563076
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55500404

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate (CID 55492264) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate is CCC(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-(butan-2-ylsulfamoyl)benzoate?
The InChIKey is QPPSQEAVUAPRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-3-13(2)23-29(25,26)16-8-6-14(7-9-16)19(24)27-12-17-21-18(22-28-17)15-5-4-10-20-11-15/h4-11,13,23H,3,12H2,1-2H3.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate has a molecular weight of 416.46 g/mol, XLogP of 2.57, 8 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-(butan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 55492264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).