[(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate

C23H24N4O6S — CID 41450199

IUPAC[(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C23H24N4O6S/c1-15-11-16(2)13-19(12-15)32-14-21(28)33-17(3)22(29)26-18-5-7-20(8-6-18)34(30,31)27-23-24-9-4-10-25-23/h4-13,17H,14H2,1-3H3,(H,26,29)(H,24,25,27)/t17-/m0/s1
InChIKeyLVPZYFRDZCNPPS-KRWDZBQOSA-N
MW484.53 g/mol
LogP2.84
Rot. Bonds9

About [(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate

[(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 41450199) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID41450199
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name[(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C23H24N4O6S/c1-15-11-16(2)13-19(12-15)32-14-21(28)33-17(3)22(29)26-18-5-7-20(8-6-18)34(30,31)27-23-24-9-4-10-25-23/h4-13,17H,14H2,1-3H3,(H,26,29)(H,24,25,27)/t17-/m0/s1
InChIKeyLVPZYFRDZCNPPS-KRWDZBQOSA-N
XLogP2.84
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(3,5-dimethylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1305241
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
2-phenoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 3148025
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701436
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 24671464
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
2-(4-fluorophenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 2936144
(2R)-2-(2-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 92681510
3,5-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2597997
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8000726
2-(4-phenylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 2968466
(2R)-2-(4-tert-butylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1304516

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate (CID 41450199) is [(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1.
What is the InChIKey of [(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is LVPZYFRDZCNPPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-15-11-16(2)13-19(12-15)32-14-21(28)33-17(3)22(29)26-18-5-7-20(8-6-18)34(30,31)27-23-24-9-4-10-25-23/h4-13,17H,14H2,1-3H3,(H,26,29)(H,24,25,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
[(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 484.53 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 41450199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).