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

C25H31N3O6S — CID 19928411

IUPAC5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(C(=O)NC3CCCCC3)c2)cnc1C(=O)O
InChIInChI=1S/C25H31N3O6S/c1-2-3-5-9-17-14-19(16-26-22(17)25(31)32)24(30)28-35(33,34)21-13-8-10-18(15-21)23(29)27-20-11-6-4-7-12-20/h8,10,13-16,20H,2-7,9,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyFREXXONJJIQQCW-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.69
Rot. Bonds10

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

5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (PubChem CID 19928411) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
PubChem CID19928411
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Name5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(C(=O)NC3CCCCC3)c2)cnc1C(=O)O
InChIInChI=1S/C25H31N3O6S/c1-2-3-5-9-17-14-19(16-26-22(17)25(31)32)24(30)28-35(33,34)21-13-8-10-18(15-21)23(29)27-20-11-6-4-7-12-20/h8,10,13-16,20H,2-7,9,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyFREXXONJJIQQCW-UHFFFAOYSA-N
XLogP3.69
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.69
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-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928347
5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928140
5-[[3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate
CID 19928572
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928640
[5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propyl carbonate
CID 67749274
N-cyclopropyl-3-(pentylsulfamoyl)benzamide
CID 109062314
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
5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate
CID 19928314
3-(cyclohexylsulfamoyl)-N-cyclopentylbenzamide
CID 109063195
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928639
3-(tert-butylsulfamoyl)-N-cyclopentylbenzamide
CID 9214321

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The IUPAC name of 5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid (CID 19928411) is 5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is CCCCCc1cc(C(=O)NS(=O)(=O)c2cccc(C(=O)NC3CCCCC3)c2)cnc1C(=O)O.
What is the InChIKey of 5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
The InChIKey is FREXXONJJIQQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-2-3-5-9-17-14-19(16-26-22(17)25(31)32)24(30)28-35(33,34)21-13-8-10-18(15-21)23(29)27-20-11-6-4-7-12-20/h8,10,13-16,20H,2-7,9,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid?
5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid has a molecular weight of 501.61 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid is sourced from PubChem (CID 19928411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).