5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate

C27H34N3O6S- — CID 19928314

IUPAC5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate
SMILESCCCCCCCc1cc(C(=O)[O-])ncc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35N3O6S/c1-2-3-4-5-7-10-20-17-24(27(33)34)28-18-23(20)26(32)30-37(35,36)22-15-13-19(14-16-22)25(31)29-21-11-8-6-9-12-21/h13-18,21H,2-12H2,1H3,(H,29,31)(H,30,32)(H,33,34)/p-1
InChIKeyPHMWLKZOKVAWRG-UHFFFAOYSA-M
MW528.65 g/mol
LogP3.14
Rot. Bonds12

About 5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate

5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate (PubChem CID 19928314) has the molecular formula C27H34N3O6S- and a molecular weight of 528.65 g/mol. Its IUPAC name is 5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate.

Molecular Properties

Compound Name5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate
PubChem CID19928314
Molecular FormulaC27H34N3O6S-
Molecular Weight528.65 g/mol
Exact Mass528.22
IUPAC Name5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate
SMILESCCCCCCCc1cc(C(=O)[O-])ncc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35N3O6S/c1-2-3-4-5-7-10-20-17-24(27(33)34)28-18-23(20)26(32)30-37(35,36)22-15-13-19(14-16-22)25(31)29-21-11-8-6-9-12-21/h13-18,21H,2-12H2,1H3,(H,29,31)(H,30,32)(H,33,34)/p-1
InChIKeyPHMWLKZOKVAWRG-UHFFFAOYSA-M
XLogP3.14
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928404
5-[[3-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928411
cyclohexyl 5-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928175
N-cyclohexyl-4-(4-pentylphenyl)benzamide
CID 3315464
4-(cyclohexylsulfamoyl)-N-pentylbenzamide
CID 109059553
N-cyclohexyl-4-(2-methoxyethylsulfamoyl)benzamide
CID 51297166
N-cycloheptyl-6-(pentylamino)pyridine-3-carboxamide
CID 109161059
4-butyl-N-cyclopentylbenzamide
CID 60674795
4-[[(2R)-butan-2-yl]sulfamoyl]-N-cyclopentylbenzamide
CID 9214369
N-cyclohexyl-6-(pentylamino)pyridazine-3-carboxamide
CID 109113045
N-cycloheptyl-4-(dipropylsulfamoyl)benzamide
CID 109061201
2-N,5-N-dicyclohexylpyridine-2,5-dicarboxamide
CID 5195107

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate?
The IUPAC name of 5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate (CID 19928314) is 5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate.
What is the SMILES notation for 5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate?
The canonical SMILES for 5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate is CCCCCCCc1cc(C(=O)[O-])ncc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate?
The InChIKey is PHMWLKZOKVAWRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H35N3O6S/c1-2-3-4-5-7-10-20-17-24(27(33)34)28-18-23(20)26(32)30-37(35,36)22-15-13-19(14-16-22)25(31)29-21-11-8-6-9-12-21/h13-18,21H,2-12H2,1H3,(H,29,31)(H,30,32)(H,33,34)/p-1.
What are the key properties of 5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate?
5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate is sourced from PubChem (CID 19928314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).