5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid

C22H18FN3O6S — CID 57166275

IUPAC5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCc1ccc(F)cc1)c1cccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)c1
InChIInChI=1S/C22H18FN3O6S/c23-17-7-4-14(5-8-17)10-11-24-20(27)15-2-1-3-18(12-15)33(31,32)26-21(28)16-6-9-19(22(29)30)25-13-16/h1-9,12-13H,10-11H2,(H,24,27)(H,26,28)(H,29,30)
InChIKeyLQHVHISEMWMORQ-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.01
Rot. Bonds8

About 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid

5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 57166275) has the molecular formula C22H18FN3O6S and a molecular weight of 471.47 g/mol. Its IUPAC name is 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID57166275
Molecular FormulaC22H18FN3O6S
Molecular Weight471.47 g/mol
Exact Mass471.09
IUPAC Name5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCc1ccc(F)cc1)c1cccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)c1
InChIInChI=1S/C22H18FN3O6S/c23-17-7-4-14(5-8-17)10-11-24-20(27)15-2-1-3-18(12-15)33(31,32)26-21(28)16-6-9-19(22(29)30)25-13-16/h1-9,12-13H,10-11H2,(H,24,27)(H,26,28)(H,29,30)
InChIKeyLQHVHISEMWMORQ-UHFFFAOYSA-N
XLogP2.01
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid (CID 57166275) is 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid is O=C(NCCc1ccc(F)cc1)c1cccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)c1.
What is the InChIKey of 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is LQHVHISEMWMORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O6S/c23-17-7-4-14(5-8-17)10-11-24-20(27)15-2-1-3-18(12-15)33(31,32)26-21(28)16-6-9-19(22(29)30)25-13-16/h1-9,12-13H,10-11H2,(H,24,27)(H,26,28)(H,29,30).
What are the key properties of 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 471.47 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 57166275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).