3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

C29H32N3O6S- — CID 19928639

IUPAC3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCCCc3ccccc3)cc2)cnc1C(=O)[O-]
InChIInChI=1S/C29H33N3O6S/c1-2-3-5-13-23-19-24(20-31-26(23)29(35)36)28(34)32-39(37,38)25-16-14-22(15-17-25)27(33)30-18-9-8-12-21-10-6-4-7-11-21/h4,6-7,10-11,14-17,19-20H,2-3,5,8-9,12-13,18H2,1H3,(H,30,33)(H,32,34)(H,35,36)/p-1
InChIKeyYYUZPQBXSCDAKF-UHFFFAOYSA-M
MW550.66 g/mol
LogP3.05
Rot. Bonds14

About 3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (PubChem CID 19928639) has the molecular formula C29H32N3O6S- and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
PubChem CID19928639
Molecular FormulaC29H32N3O6S-
Molecular Weight550.66 g/mol
Exact Mass550.20
IUPAC Name3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCCCCCc1cc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCCCc3ccccc3)cc2)cnc1C(=O)[O-]
InChIInChI=1S/C29H33N3O6S/c1-2-3-5-13-23-19-24(20-31-26(23)29(35)36)28(34)32-39(37,38)25-16-14-22(15-17-25)27(33)30-18-9-8-12-21-10-6-4-7-11-21/h4,6-7,10-11,14-17,19-20H,2-3,5,8-9,12-13,18H2,1H3,(H,30,33)(H,32,34)(H,35,36)/p-1
InChIKeyYYUZPQBXSCDAKF-UHFFFAOYSA-M
XLogP3.05
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.05
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

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-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylate
CID 19928572
5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928347
5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928149
5-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-(2-methylhexyl)pyridine-2-carboxylic acid
CID 54149967
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70214059
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70213122
cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928433
5-[[4-(2-methylpentanoylamino)phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928620
4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928404

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of 3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (CID 19928639) is 3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for 3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for 3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is CCCCCc1cc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCCCc3ccccc3)cc2)cnc1C(=O)[O-].
What is the InChIKey of 3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is YYUZPQBXSCDAKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N3O6S/c1-2-3-5-13-23-19-24(20-31-26(23)29(35)36)28(34)32-39(37,38)25-16-14-22(15-17-25)27(33)30-18-9-8-12-21-10-6-4-7-11-21/h4,6-7,10-11,14-17,19-20H,2-3,5,8-9,12-13,18H2,1H3,(H,30,33)(H,32,34)(H,35,36)/p-1.
What are the key properties of 3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 3.05, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 19928639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).