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

C29H32FN3O6S — CID 19928165

IUPAC5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid
SMILESCCCCCCCc1cc(C(=O)O)ncc1C(=O)NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H32FN3O6S/c1-2-3-4-5-6-7-22-18-26(29(36)37)32-19-25(22)28(35)33-40(38,39)24-14-10-21(11-15-24)27(34)31-17-16-20-8-12-23(30)13-9-20/h8-15,18-19H,2-7,16-17H2,1H3,(H,31,34)(H,33,35)(H,36,37)
InChIKeyLMYCOQACQZFYNQ-UHFFFAOYSA-N
MW569.66 g/mol
LogP4.52
Rot. Bonds14

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

5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid (PubChem CID 19928165) has the molecular formula C29H32FN3O6S and a molecular weight of 569.66 g/mol. Its IUPAC name is 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid
PubChem CID19928165
Molecular FormulaC29H32FN3O6S
Molecular Weight569.66 g/mol
Exact Mass569.20
IUPAC Name5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid
SMILESCCCCCCCc1cc(C(=O)O)ncc1C(=O)NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H32FN3O6S/c1-2-3-4-5-6-7-22-18-26(29(36)37)32-19-25(22)28(35)33-40(38,39)24-14-10-21(11-15-24)27(34)31-17-16-20-8-12-23(30)13-9-20/h8-15,18-19H,2-7,16-17H2,1H3,(H,31,34)(H,33,35)(H,36,37)
InChIKeyLMYCOQACQZFYNQ-UHFFFAOYSA-N
XLogP4.52
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid (CID 19928165) is 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid is CCCCCCCc1cc(C(=O)O)ncc1C(=O)NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid?
The InChIKey is LMYCOQACQZFYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O6S/c1-2-3-4-5-6-7-22-18-26(29(36)37)32-19-25(22)28(35)33-40(38,39)24-14-10-21(11-15-24)27(34)31-17-16-20-8-12-23(30)13-9-20/h8-15,18-19H,2-7,16-17H2,1H3,(H,31,34)(H,33,35)(H,36,37).
What are the key properties of 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid?
5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid has a molecular weight of 569.66 g/mol, XLogP of 4.52, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylic acid is sourced from PubChem (CID 19928165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).