5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid

C24H31N3O6S — CID 19928620

IUPAC5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2ccc(NC(=O)C(C)CCC)cc2)cnc1C(=O)O
InChIInChI=1S/C24H31N3O6S/c1-4-6-7-9-17-14-18(15-25-21(17)24(30)31)23(29)27-34(32,33)20-12-10-19(11-13-20)26-22(28)16(3)8-5-2/h10-16H,4-9H2,1-3H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyYWTUGUHVANRGTF-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.01
Rot. Bonds12

About 5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid

5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (PubChem CID 19928620) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
PubChem CID19928620
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2ccc(NC(=O)C(C)CCC)cc2)cnc1C(=O)O
InChIInChI=1S/C24H31N3O6S/c1-4-6-7-9-17-14-18(15-25-21(17)24(30)31)23(29)27-34(32,33)20-12-10-19(11-13-20)26-22(28)16(3)8-5-2/h10-16H,4-9H2,1-3H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyYWTUGUHVANRGTF-UHFFFAOYSA-N
XLogP4.01
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.01
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

3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928640
5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928379
5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928411
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928639
5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid
CID 54149967
5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928140
(2R)-2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 670213
5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate
CID 19928572
2-methyl-N-phenylpentanamide
CID 4627801
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216
2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]nonanamide
CID 70960231
N-methyl-4-(2-methylpentanoylamino)benzamide
CID 75981619

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (CID 19928620) is 5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is CCCCCc1cc(C(=O)NS(=O)(=O)c2ccc(NC(=O)C(C)CCC)cc2)cnc1C(=O)O.
What is the InChIKey of 5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The InChIKey is YWTUGUHVANRGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-4-6-7-9-17-14-18(15-25-21(17)24(30)31)23(29)27-34(32,33)20-12-10-19(11-13-20)26-22(28)16(3)8-5-2/h10-16H,4-9H2,1-3H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid has a molecular weight of 489.59 g/mol, XLogP of 4.01, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is sourced from PubChem (CID 19928620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).