[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate

C21H19ClN4O5S — CID 25034902

IUPAC[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C21H19ClN4O5S/c1-2-17(31-21(28)14-10-12-23-18(22)13-14)20(27)25-15-6-8-16(9-7-15)32(29,30)26-19-5-3-4-11-24-19/h3-13,17H,2H2,1H3,(H,24,26)(H,25,27)
InChIKeyCPHYUODVHNVVMI-UHFFFAOYSA-N
MW474.93 g/mol
LogP3.50
Rot. Bonds8

About [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate

[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 25034902) has the molecular formula C21H19ClN4O5S and a molecular weight of 474.93 g/mol. Its IUPAC name is [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID25034902
Molecular FormulaC21H19ClN4O5S
Molecular Weight474.93 g/mol
Exact Mass474.08
IUPAC Name[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C21H19ClN4O5S/c1-2-17(31-21(28)14-10-12-23-18(22)13-14)20(27)25-15-6-8-16(9-7-15)32(29,30)26-19-5-3-4-11-24-19/h3-13,17H,2H2,1H3,(H,24,26)(H,25,27)
InChIKeyCPHYUODVHNVVMI-UHFFFAOYSA-N
XLogP3.50
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23916266
[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23860556
2-(2-methylphenoxy)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 43885240
3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid
CID 23745016
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 25049000
[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23972320
2-chloro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 71300028
[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 25038111
N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 725106
2-(3-ethylphenoxy)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 53267157
3-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 19204194
(2S)-2-(3-chlorophenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 38005943

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate (CID 25034902) is [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate is CCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is CPHYUODVHNVVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S/c1-2-17(31-21(28)14-10-12-23-18(22)13-14)20(27)25-15-6-8-16(9-7-15)32(29,30)26-19-5-3-4-11-24-19/h3-13,17H,2H2,1H3,(H,24,26)(H,25,27).
What are the key properties of [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate?
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 474.93 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 25034902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).