[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate

C21H20ClN5O5S — CID 25038111

IUPAC[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
InChIInChI=1S/C21H20ClN5O5S/c1-3-17(32-20(29)16-5-4-11-23-18(16)22)19(28)26-14-6-8-15(9-7-14)33(30,31)27-21-24-12-10-13(2)25-21/h4-12,17H,3H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyOLQNSVXOIYZLFT-UHFFFAOYSA-N
MW489.94 g/mol
LogP3.21
Rot. Bonds8

About [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate

[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate (PubChem CID 25038111) has the molecular formula C21H20ClN5O5S and a molecular weight of 489.94 g/mol. Its IUPAC name is [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
PubChem CID25038111
Molecular FormulaC21H20ClN5O5S
Molecular Weight489.94 g/mol
Exact Mass489.09
IUPAC Name[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
InChIInChI=1S/C21H20ClN5O5S/c1-3-17(32-20(29)16-5-4-11-23-18(16)22)19(28)26-14-6-8-15(9-7-14)33(30,31)27-21-24-12-10-13(2)25-21/h4-12,17H,3H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyOLQNSVXOIYZLFT-UHFFFAOYSA-N
XLogP3.21
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate 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

(2R)-2-(2-methylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 92672537
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860479
(2R)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylbutanamide
CID 1273275
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25048992
[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 25043766
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxypropanamide
CID 3145073
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate
CID 25034902
(2S)-2-(2-ethylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 28570993
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99942502
2-(3-chlorophenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43916258
(2R)-2-(3-chlorophenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 38005936
(2S)-2-(3-chlorophenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 38005943

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate (CID 25038111) is [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate is CCC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1.
What is the InChIKey of [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The InChIKey is OLQNSVXOIYZLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O5S/c1-3-17(32-20(29)16-5-4-11-23-18(16)22)19(28)26-14-6-8-15(9-7-14)33(30,31)27-21-24-12-10-13(2)25-21/h4-12,17H,3H2,1-2H3,(H,26,28)(H,24,25,27).
What are the key properties of [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate has a molecular weight of 489.94 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 25038111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).