[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate

C20H19N5O5S — CID 25043766

IUPAC[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3cccnc3)cc2)n1
InChIInChI=1S/C20H19N5O5S/c1-13-9-11-22-20(23-13)25-31(28,29)17-7-5-16(6-8-17)24-18(26)14(2)30-19(27)15-4-3-10-21-12-15/h3-12,14H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyVKBJOXJWRNSVKI-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.16
Rot. Bonds7

About [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate

[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate (PubChem CID 25043766) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate
PubChem CID25043766
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC Name[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3cccnc3)cc2)n1
InChIInChI=1S/C20H19N5O5S/c1-13-9-11-22-20(23-13)25-31(28,29)17-7-5-16(6-8-17)24-18(26)14(2)30-19(27)15-4-3-10-21-12-15/h3-12,14H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyVKBJOXJWRNSVKI-UHFFFAOYSA-N
XLogP2.16
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxypropanamide
CID 3145073
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2355110
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25049573
(2S)-2-(2-ethylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 28570993
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
CID 25034889
2-(4-tert-butylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 43904932
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 24671464
(2R)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylbutanamide
CID 1273275
2-(4-chloro-2-methylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 2932272
[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 25038111
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 26002719

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate (CID 25043766) is [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3cccnc3)cc2)n1.
What is the InChIKey of [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate?
The InChIKey is VKBJOXJWRNSVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c1-13-9-11-22-20(23-13)25-31(28,29)17-7-5-16(6-8-17)24-18(26)14(2)30-19(27)15-4-3-10-21-12-15/h3-12,14H,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of [1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate?
[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] pyridine-3-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 2.16, 7 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-oxopropan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 25043766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).