5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid

C23H21N3O6S — CID 19928149

IUPAC5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCCc1ccccc1)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)cc1
InChIInChI=1S/C23H21N3O6S/c27-21(24-14-4-7-16-5-2-1-3-6-16)17-8-11-19(12-9-17)33(31,32)26-22(28)18-10-13-20(23(29)30)25-15-18/h1-3,5-6,8-13,15H,4,7,14H2,(H,24,27)(H,26,28)(H,29,30)
InChIKeyPYKTVFFGHLIOOB-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.26
Rot. Bonds9

About 5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid

5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 19928149) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID19928149
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCCc1ccccc1)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)cc1
InChIInChI=1S/C23H21N3O6S/c27-21(24-14-4-7-16-5-2-1-3-6-16)17-8-11-19(12-9-17)33(31,32)26-22(28)18-10-13-20(23(29)30)25-15-18/h1-3,5-6,8-13,15H,4,7,14H2,(H,24,27)(H,26,28)(H,29,30)
InChIKeyPYKTVFFGHLIOOB-UHFFFAOYSA-N
XLogP2.26
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.26
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-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928233
cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928433
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928163
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70214059
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
sodium (2-methoxy-2-oxoethyl)-[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]azanide
CID 139630422
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70213122
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928640
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
CID 19970564
5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 57079415

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid (CID 19928149) is 5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid is O=C(NCCCc1ccccc1)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)O)nc2)cc1.
What is the InChIKey of 5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is PYKTVFFGHLIOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c27-21(24-14-4-7-16-5-2-1-3-6-16)17-8-11-19(12-9-17)33(31,32)26-22(28)18-10-13-20(23(29)30)25-15-18/h1-3,5-6,8-13,15H,4,7,14H2,(H,24,27)(H,26,28)(H,29,30).
What are the key properties of 5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid?
5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 19928149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).