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

C23H20FN3O6S — CID 19927996

IUPACmethyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(F)cc3)c2)cn1
InChIInChI=1S/C23H20FN3O6S/c1-33-23(30)20-10-7-17(14-26-20)22(29)27-34(31,32)19-4-2-3-16(13-19)21(28)25-12-11-15-5-8-18(24)9-6-15/h2-10,13-14H,11-12H2,1H3,(H,25,28)(H,27,29)
InChIKeyDJEXKEDIYVBQOG-UHFFFAOYSA-N
MW485.49 g/mol
LogP2.10
Rot. Bonds8

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

methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (PubChem CID 19927996) has the molecular formula C23H20FN3O6S and a molecular weight of 485.49 g/mol. Its IUPAC name is methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
PubChem CID19927996
Molecular FormulaC23H20FN3O6S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Namemethyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(F)cc3)c2)cn1
InChIInChI=1S/C23H20FN3O6S/c1-33-23(30)20-10-7-17(14-26-20)22(29)27-34(31,32)19-4-2-3-16(13-19)21(28)25-12-11-15-5-8-18(24)9-6-15/h2-10,13-14H,11-12H2,1H3,(H,25,28)(H,27,29)
InChIKeyDJEXKEDIYVBQOG-UHFFFAOYSA-N
XLogP2.10
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (CID 19927996) is methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is COC(=O)c1ccc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(F)cc3)c2)cn1.
What is the InChIKey of methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is DJEXKEDIYVBQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O6S/c1-33-23(30)20-10-7-17(14-26-20)22(29)27-34(31,32)19-4-2-3-16(13-19)21(28)25-12-11-15-5-8-18(24)9-6-15/h2-10,13-14H,11-12H2,1H3,(H,25,28)(H,27,29).
What are the key properties of methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 485.49 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 19927996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).