(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate

C15H12N4O5S — CID 55499436

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C15H12N4O5S/c16-25(21,22)12-5-3-10(4-6-12)15(20)23-9-13-18-14(19-24-13)11-2-1-7-17-8-11/h1-8H,9H2,(H2,16,21,22)
InChIKeyPKTRAUJHQIUNPW-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.14
Rot. Bonds5

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate (PubChem CID 55499436) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
PubChem CID55499436
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C15H12N4O5S/c16-25(21,22)12-5-3-10(4-6-12)15(20)23-9-13-18-14(19-24-13)11-2-1-7-17-8-11/h1-8H,9H2,(H2,16,21,22)
InChIKeyPKTRAUJHQIUNPW-UHFFFAOYSA-N
XLogP1.14
TPSA138.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.14
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 2-chloro-5-sulfamoylbenzoate
CID 55492427
(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-(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 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-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-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55486745
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995845
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55500019
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate (CID 55499436) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate is 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-sulfamoylbenzoate?
The InChIKey is PKTRAUJHQIUNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S/c16-25(21,22)12-5-3-10(4-6-12)15(20)23-9-13-18-14(19-24-13)11-2-1-7-17-8-11/h1-8H,9H2,(H2,16,21,22).
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate has a molecular weight of 360.35 g/mol, XLogP of 1.14, 5 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-sulfamoylbenzoate is sourced from PubChem (CID 55499436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).