[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate

C24H26N4O6S — CID 24671464

IUPAC[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIInChI=1S/C24H26N4O6S/c1-16(2)15-33-20-9-5-18(6-10-20)23(30)34-17(3)22(29)27-19-7-11-21(12-8-19)35(31,32)28-24-25-13-4-14-26-24/h4-14,16-17H,15H2,1-3H3,(H,27,29)(H,25,26,28)
InChIKeyVSIYZTLLLWFDEA-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.50
Rot. Bonds10

About [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate

[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate (PubChem CID 24671464) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate
PubChem CID24671464
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIInChI=1S/C24H26N4O6S/c1-16(2)15-33-20-9-5-18(6-10-20)23(30)34-17(3)22(29)27-19-7-11-21(12-8-19)35(31,32)28-24-25-13-4-14-26-24/h4-14,16-17H,15H2,1-3H3,(H,27,29)(H,25,26,28)
InChIKeyVSIYZTLLLWFDEA-UHFFFAOYSA-N
XLogP3.50
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-phenoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 3148025
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
2-(4-fluorophenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 2936144
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979150
2-(4-phenylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 2968466
2-(4-tert-butylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 2938093
(2R)-2-(4-tert-butylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1304516
[(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 41450199
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
(2R)-2-(3,5-dimethylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1305241
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42966975
[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-aminobenzoate
CID 25034889

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate (CID 24671464) is [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1.
What is the InChIKey of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate?
The InChIKey is VSIYZTLLLWFDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-16(2)15-33-20-9-5-18(6-10-20)23(30)34-17(3)22(29)27-19-7-11-21(12-8-19)35(31,32)28-24-25-13-4-14-26-24/h4-14,16-17H,15H2,1-3H3,(H,27,29)(H,25,26,28).
What are the key properties of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate?
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate has a molecular weight of 498.56 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 24671464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).