5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid

C26H27N3O6S — CID 19928347

IUPAC5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3)c2)cnc1C(=O)O
InChIInChI=1S/C26H27N3O6S/c1-2-3-5-11-19-14-21(17-27-23(19)26(32)33)25(31)29-36(34,35)22-13-8-12-20(15-22)24(30)28-16-18-9-6-4-7-10-18/h4,6-10,12-15,17H,2-3,5,11,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyUVIGBLFQYHPFFK-UHFFFAOYSA-N
MW509.58 g/mol
LogP3.56
Rot. Bonds11

About 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid

5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (PubChem CID 19928347) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
PubChem CID19928347
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3)c2)cnc1C(=O)O
InChIInChI=1S/C26H27N3O6S/c1-2-3-5-11-19-14-21(17-27-23(19)26(32)33)25(31)29-36(34,35)22-13-8-12-20(15-22)24(30)28-16-18-9-6-4-7-10-18/h4,6-10,12-15,17H,2-3,5,11,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyUVIGBLFQYHPFFK-UHFFFAOYSA-N
XLogP3.56
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.56
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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Related Compounds

5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928411
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928640
5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate
CID 19928572
5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928140
5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 57079415
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928639
5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928379
5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928620
N-benzyl-3-(propylsulfamoyl)benzamide
CID 9393602
5-N-[3-(hexylcarbamoyl)phenyl]sulfonyl-2-N-(2-hydroxyethyl)pyridine-2,5-dicarboxamide
CID 19970700
propyl 5-[[3-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928441
N-benzyl-3-[3-(dimethylamino)propylsulfamoyl]benzamide
CID 109064162

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The IUPAC name of 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (CID 19928347) is 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is CCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3)c2)cnc1C(=O)O.
What is the InChIKey of 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The InChIKey is UVIGBLFQYHPFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-2-3-5-11-19-14-21(17-27-23(19)26(32)33)25(31)29-36(34,35)22-13-8-12-20(15-22)24(30)28-16-18-9-6-4-7-10-18/h4,6-10,12-15,17H,2-3,5,11,16H2,1H3,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid has a molecular weight of 509.58 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is sourced from PubChem (CID 19928347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).