[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate

C15H16N4O5S — CID 55568521

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2ncccn2)cc1S(N)(=O)=O
InChIInChI=1S/C15H16N4O5S/c1-9-4-5-11(8-12(9)25(16,22)23)14(21)24-10(2)13(20)19-15-17-6-3-7-18-15/h3-8,10H,1-2H3,(H2,16,22,23)(H,17,18,19,20)
InChIKeyQQNWFCAIIFYYMD-UHFFFAOYSA-N
MW364.38 g/mol
LogP0.62
Rot. Bonds5

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate (PubChem CID 55568521) has the molecular formula C15H16N4O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate
PubChem CID55568521
Molecular FormulaC15H16N4O5S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2ncccn2)cc1S(N)(=O)=O
InChIInChI=1S/C15H16N4O5S/c1-9-4-5-11(8-12(9)25(16,22)23)14(21)24-10(2)13(20)19-15-17-6-3-7-18-15/h3-8,10H,1-2H3,(H2,16,22,23)(H,17,18,19,20)
InChIKeyQQNWFCAIIFYYMD-UHFFFAOYSA-N
XLogP0.62
TPSA141.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568402
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568043
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 46789818
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014283
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 46812224
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate
CID 55475500
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55485533
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 46660030
[(2S)-1-anilino-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoate
CID 29375618
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 8743672
2-methylpropyl 4-methyl-3-sulfamoylbenzoate
CID 60730483

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate (CID 55568521) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)Nc2ncccn2)cc1S(N)(=O)=O.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate?
The InChIKey is QQNWFCAIIFYYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S/c1-9-4-5-11(8-12(9)25(16,22)23)14(21)24-10(2)13(20)19-15-17-6-3-7-18-15/h3-8,10H,1-2H3,(H2,16,22,23)(H,17,18,19,20).
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate has a molecular weight of 364.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 55568521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).