3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid

C22H29N3O6S — CID 67783189

IUPAC3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid
SMILESCCCCNC(=O)c1ccc(S(=O)(=O)NC(=O)C2=CC=C(C(=O)O)N(CC(C)C)C2)cc1
InChIInChI=1S/C22H29N3O6S/c1-4-5-12-23-20(26)16-6-9-18(10-7-16)32(30,31)24-21(27)17-8-11-19(22(28)29)25(14-17)13-15(2)3/h6-11,15H,4-5,12-14H2,1-3H3,(H,23,26)(H,24,27)(H,28,29)
InChIKeyZGFZFIBGLXRUBB-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.89
Rot. Bonds10

About 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid

3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid (PubChem CID 67783189) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid
PubChem CID67783189
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid
SMILESCCCCNC(=O)c1ccc(S(=O)(=O)NC(=O)C2=CC=C(C(=O)O)N(CC(C)C)C2)cc1
InChIInChI=1S/C22H29N3O6S/c1-4-5-12-23-20(26)16-6-9-18(10-7-16)32(30,31)24-21(27)17-8-11-19(22(28)29)25(14-17)13-15(2)3/h6-11,15H,4-5,12-14H2,1-3H3,(H,23,26)(H,24,27)(H,28,29)
InChIKeyZGFZFIBGLXRUBB-UHFFFAOYSA-N
XLogP1.89
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
CID 54514869
1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
CID 54248232
1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
CID 54464491
N-butyl-4-(pentylsulfamoyl)benzamide
CID 109058608
N-butyl-4-(phenylsulfamoyl)benzamide
CID 18106255
4-(methylsulfamoyl)-N-nonylbenzamide
CID 46549901
4-(butylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 109058705
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
N-(3-methylbutyl)-4-(2-phenylethylsulfamoyl)benzamide
CID 109061010
N-butyl-4-[(4-ethylphenyl)sulfamoyl]benzamide
CID 109058620
N-hexyl-4-(phenylsulfamoyl)benzamide
CID 32646547
N-butyl-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 8874372

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid?
The IUPAC name of 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid (CID 67783189) is 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid?
The canonical SMILES for 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid is CCCCNC(=O)c1ccc(S(=O)(=O)NC(=O)C2=CC=C(C(=O)O)N(CC(C)C)C2)cc1.
What is the InChIKey of 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid?
The InChIKey is ZGFZFIBGLXRUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-4-5-12-23-20(26)16-6-9-18(10-7-16)32(30,31)24-21(27)17-8-11-19(22(28)29)25(14-17)13-15(2)3/h6-11,15H,4-5,12-14H2,1-3H3,(H,23,26)(H,24,27)(H,28,29).
What are the key properties of 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid?
3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid has a molecular weight of 463.56 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid is sourced from PubChem (CID 67783189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).