[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate

C19H25N5O5S — CID 55701436

IUPAC[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)CCNc2ncccn2)cc1
InChIInChI=1S/C19H25N5O5S/c1-13(2)24-30(27,28)16-7-5-15(6-8-16)23-18(26)14(3)29-17(25)9-12-22-19-20-10-4-11-21-19/h4-8,10-11,13-14,24H,9,12H2,1-3H3,(H,23,26)(H,20,21,22)
InChIKeyVXGYJRWGWIUZLW-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.54
Rot. Bonds10

About [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate

[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55701436) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55701436
Molecular FormulaC19H25N5O5S
Molecular Weight435.51 g/mol
Exact Mass435.16
IUPAC Name[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)CCNc2ncccn2)cc1
InChIInChI=1S/C19H25N5O5S/c1-13(2)24-30(27,28)16-7-5-15(6-8-16)23-18(26)14(3)29-17(25)9-12-22-19-20-10-4-11-21-19/h4-8,10-11,13-14,24H,9,12H2,1-3H3,(H,23,26)(H,20,21,22)
InChIKeyVXGYJRWGWIUZLW-UHFFFAOYSA-N
XLogP1.54
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701334
[(2S)-1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 41450199
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 41296919
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999257
2-phenoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 3148025
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999930
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
2-(2-tert-butylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 53266521
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 24671464
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 7909270

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate (CID 55701436) is [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate is CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)CCNc2ncccn2)cc1.
What is the InChIKey of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is VXGYJRWGWIUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S/c1-13(2)24-30(27,28)16-7-5-15(6-8-16)23-18(26)14(3)29-17(25)9-12-22-19-20-10-4-11-21-19/h4-8,10-11,13-14,24H,9,12H2,1-3H3,(H,23,26)(H,20,21,22).
What are the key properties of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 435.51 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55701436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).