3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate

C24H22N4O5S — CID 55487979

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OCCCc3nc(-c4cccnc4)no3)c2)c1
InChIInChI=1S/C24H22N4O5S/c1-17-6-2-9-20(14-17)28-34(30,31)21-10-3-7-18(15-21)24(29)32-13-5-11-22-26-23(27-33-22)19-8-4-12-25-16-19/h2-4,6-10,12,14-16,28H,5,11,13H2,1H3
InChIKeyWEDIOOYISWDKEK-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.03
Rot. Bonds9

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 55487979) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID55487979
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OCCCc3nc(-c4cccnc4)no3)c2)c1
InChIInChI=1S/C24H22N4O5S/c1-17-6-2-9-20(14-17)28-34(30,31)21-10-3-7-18(15-21)24(29)32-13-5-11-22-26-23(27-33-22)19-8-4-12-25-16-19/h2-4,6-10,12,14-16,28H,5,11,13H2,1H3
InChIKeyWEDIOOYISWDKEK-UHFFFAOYSA-N
XLogP4.03
TPSA124.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 55569306
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55488811
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 55568729
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-chloro-5-methylsulfonylbenzoate
CID 55488895
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55568413
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55568749
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55567775
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55487816
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55488292
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 55568006

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate (CID 55487979) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCCCc3nc(-c4cccnc4)no3)c2)c1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is WEDIOOYISWDKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-17-6-2-9-20(14-17)28-34(30,31)21-10-3-7-18(15-21)24(29)32-13-5-11-22-26-23(27-33-22)19-8-4-12-25-16-19/h2-4,6-10,12,14-16,28H,5,11,13H2,1H3.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 478.53 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55487979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).