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

C25H24N4O5S — CID 55488811

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCCCc3nc(-c4cccnc4)no3)cc2)cc1
InChIInChI=1S/C25H24N4O5S/c1-18-7-13-22(14-8-18)35(31,32)29(2)21-11-9-19(10-12-21)25(30)33-16-4-6-23-27-24(28-34-23)20-5-3-15-26-17-20/h3,5,7-15,17H,4,6,16H2,1-2H3
InChIKeyVLRFWZZXXMJRNH-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.05
Rot. Bonds9

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

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 55488811) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID55488811
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCCCc3nc(-c4cccnc4)no3)cc2)cc1
InChIInChI=1S/C25H24N4O5S/c1-18-7-13-22(14-8-18)35(31,32)29(2)21-11-9-19(10-12-21)25(30)33-16-4-6-23-27-24(28-34-23)20-5-3-15-26-17-20/h3,5,7-15,17H,4,6,16H2,1-2H3
InChIKeyVLRFWZZXXMJRNH-UHFFFAOYSA-N
XLogP4.05
TPSA115.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55568413
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533367
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55487977
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 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55568059
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 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55487979
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55568421
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55568749

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (CID 55488811) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCCCc3nc(-c4cccnc4)no3)cc2)cc1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is VLRFWZZXXMJRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-18-7-13-22(14-8-18)35(31,32)29(2)21-11-9-19(10-12-21)25(30)33-16-4-6-23-27-24(28-34-23)20-5-3-15-26-17-20/h3,5,7-15,17H,4,6,16H2,1-2H3.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 492.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 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 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 55488811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).