N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide

C23H28N4O3S — CID 4642472

IUPACN-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC(C)CC)c2c1
InChIInChI=1S/C23H28N4O3S/c1-4-6-12-25-31(29,30)18-9-10-21-19(13-18)20(23(28)26-16(3)5-2)14-22(27-21)17-8-7-11-24-15-17/h7-11,13-16,25H,4-6,12H2,1-3H3,(H,26,28)
InChIKeyXIQSPTIGWOECGS-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.90
Rot. Bonds9

About N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide

N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 4642472) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID4642472
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC(C)CC)c2c1
InChIInChI=1S/C23H28N4O3S/c1-4-6-12-25-31(29,30)18-9-10-21-19(13-18)20(23(28)26-16(3)5-2)14-22(27-21)17-8-7-11-24-15-17/h7-11,13-16,25H,4-6,12H2,1-3H3,(H,26,28)
InChIKeyXIQSPTIGWOECGS-UHFFFAOYSA-N
XLogP3.90
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Mitapivat
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3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)-N-(pyridin-4-yl)benzamide
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N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-(4-pyridyl)cinchoninamide
CID 2126848
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CID 11504785
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 2386434
N-(2-tert-butylphenyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 2386554
N-cyclooctyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 4229897
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 4877448
3-(methylsulfinyl)-2-phenyl-N-((S)-1-(pyridin-3-yl)propyl)quinoline-4-carboxamide
CID 53320156

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide (CID 4642472) is N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide is CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC(C)CC)c2c1.
What is the InChIKey of N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is XIQSPTIGWOECGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-4-6-12-25-31(29,30)18-9-10-21-19(13-18)20(23(28)26-16(3)5-2)14-22(27-21)17-8-7-11-24-15-17/h7-11,13-16,25H,4-6,12H2,1-3H3,(H,26,28).
What are the key properties of N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide?
N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-(butylsulfamoyl)-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 4642472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).