(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate

C19H21N5O6S — CID 55493246

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2nc(-c3cccnc3)no2)c1
InChIInChI=1S/C19H21N5O6S/c1-24(2)31(27,28)14-5-6-16(21-8-9-25)15(10-14)19(26)29-12-17-22-18(23-30-17)13-4-3-7-20-11-13/h3-7,10-11,21,25H,8-9,12H2,1-2H3
InChIKeyQFCIXSLBKLXIPA-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.14
Rot. Bonds9

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (PubChem CID 55493246) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
PubChem CID55493246
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2nc(-c3cccnc3)no2)c1
InChIInChI=1S/C19H21N5O6S/c1-24(2)31(27,28)14-5-6-16(21-8-9-25)15(10-14)19(26)29-12-17-22-18(23-30-17)13-4-3-7-20-11-13/h3-7,10-11,21,25H,8-9,12H2,1-2H3
InChIKeyQFCIXSLBKLXIPA-UHFFFAOYSA-N
XLogP1.14
TPSA147.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(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-sulfamoylbenzoate
CID 55499436
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 30166471
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55450272
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55568421
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55730450
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55500365
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55568413
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55497181
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 55492264
(4-aminoquinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55453529
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 30764032

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (CID 55493246) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2nc(-c3cccnc3)no2)c1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The InChIKey is QFCIXSLBKLXIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c1-24(2)31(27,28)14-5-6-16(21-8-9-25)15(10-14)19(26)29-12-17-22-18(23-30-17)13-4-3-7-20-11-13/h3-7,10-11,21,25H,8-9,12H2,1-2H3.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate has a molecular weight of 447.47 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 55493246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).