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

C22H18FN3O6S — CID 19928237

IUPAC5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O6S/c23-17-6-3-15(4-7-17)20(27)24-12-11-14-1-8-18(9-2-14)33(31,32)26-21(28)16-5-10-19(22(29)30)25-13-16/h1-10,13H,11-12H2,(H,24,27)(H,26,28)(H,29,30)
InChIKeyNVRGXFXWXKUQMH-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.01
Rot. Bonds8

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

5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 19928237) has the molecular formula C22H18FN3O6S and a molecular weight of 471.47 g/mol. Its IUPAC name is 5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID19928237
Molecular FormulaC22H18FN3O6S
Molecular Weight471.47 g/mol
Exact Mass471.09
IUPAC Name5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O6S/c23-17-6-3-15(4-7-17)20(27)24-12-11-14-1-8-18(9-2-14)33(31,32)26-21(28)16-5-10-19(22(29)30)25-13-16/h1-10,13H,11-12H2,(H,24,27)(H,26,28)(H,29,30)
InChIKeyNVRGXFXWXKUQMH-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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Related Compounds

Inhibitor 50
CID 5327339
6-{[2-(4-Sulfamoylphenyl)ethyl]carbamoyl}pyridine-2-carboxylic acid
CID 10665468
6-(4-Sulfamoyl-benzylcarbamoyl)-pyridine-2-carboxylic acid
CID 10759222
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride
CID 44571946
5-Benzenesulfonylaminocarbonyl-pyridine-2-carboxylic acid
CID 19928174
5-(Naphthalene-1-sulfonylaminocarbonyl)-pyridine-2-carboxylic acid; Hydrate
CID 44379134
5-Phenylmethanesulfonylaminocarbonyl-pyridine-2-carboxylic acid
CID 44379135
3-[(4-Benzamidobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361749
5-(2-Fluoro-phenylcarbamoyl)-pyridine-2-carboxylic acid; Hydrate
CID 15121186
5-(4-Fluoro-phenylcarbamoyl)-pyridine-2-carboxylic acid
CID 15121187
5-(2-Benzenesulfonylamino-2-oxo-ethyl)-pyridine-2-carboxylic acid
CID 44379239
4-{[4-Hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}benzenesulfonamide
CID 56750704

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid (CID 19928237) is 5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid is O=C(NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is NVRGXFXWXKUQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O6S/c23-17-6-3-15(4-7-17)20(27)24-12-11-14-1-8-18(9-2-14)33(31,32)26-21(28)16-5-10-19(22(29)30)25-13-16/h1-10,13H,11-12H2,(H,24,27)(H,26,28)(H,29,30).
What are the key properties of 5-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
5-[[4-[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-[[4-[2-[(4-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 19928237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).