5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid

C22H18FN3O6S — CID 56990768

IUPAC5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCc1cccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O6S/c23-17-7-4-15(5-8-17)20(27)24-11-10-14-2-1-3-18(12-14)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)
InChIKeyIFMLRXXFANGTJN-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.01
Rot. Bonds8

About 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid

5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 56990768) has the molecular formula C22H18FN3O6S and a molecular weight of 471.47 g/mol. Its IUPAC name is 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID56990768
Molecular FormulaC22H18FN3O6S
Molecular Weight471.47 g/mol
Exact Mass471.09
IUPAC Name5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCc1cccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O6S/c23-17-7-4-15(5-8-17)20(27)24-11-10-14-2-1-3-18(12-14)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)
InChIKeyIFMLRXXFANGTJN-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-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid (CID 56990768) is 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid is O=C(NCCc1cccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)c1)c1ccc(F)cc1.
What is the InChIKey of 5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is IFMLRXXFANGTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O6S/c23-17-7-4-15(5-8-17)20(27)24-11-10-14-2-1-3-18(12-14)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-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
5-[[3-[2-[(4-fluorobenzoyl)amino]ethyl]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-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 56990768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).