propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

C25H24FN3O6S — CID 19928094

IUPACpropyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCCCOC(=O)c1ccc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(F)cc3)c2)cn1
InChIInChI=1S/C25H24FN3O6S/c1-2-14-35-25(32)22-11-8-19(16-28-22)24(31)29-36(33,34)21-5-3-4-18(15-21)23(30)27-13-12-17-6-9-20(26)10-7-17/h3-11,15-16H,2,12-14H2,1H3,(H,27,30)(H,29,31)
InChIKeyHANFNJCOCSJZFZ-UHFFFAOYSA-N
MW513.55 g/mol
LogP2.88
Rot. Bonds10

About propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (PubChem CID 19928094) has the molecular formula C25H24FN3O6S and a molecular weight of 513.55 g/mol. Its IUPAC name is propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
PubChem CID19928094
Molecular FormulaC25H24FN3O6S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Namepropyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCCCOC(=O)c1ccc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(F)cc3)c2)cn1
InChIInChI=1S/C25H24FN3O6S/c1-2-14-35-25(32)22-11-8-19(16-28-22)24(31)29-36(33,34)21-5-3-4-18(15-21)23(30)27-13-12-17-6-9-20(26)10-7-17/h3-11,15-16H,2,12-14H2,1H3,(H,27,30)(H,29,31)
InChIKeyHANFNJCOCSJZFZ-UHFFFAOYSA-N
XLogP2.88
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (CID 19928094) is propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is CCCOC(=O)c1ccc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(F)cc3)c2)cn1.
What is the InChIKey of propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is HANFNJCOCSJZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O6S/c1-2-14-35-25(32)22-11-8-19(16-28-22)24(31)29-36(33,34)21-5-3-4-18(15-21)23(30)27-13-12-17-6-9-20(26)10-7-17/h3-11,15-16H,2,12-14H2,1H3,(H,27,30)(H,29,31).
What are the key properties of propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 513.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 19928094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).