[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

C24H25N3O5S — CID 29379678

IUPAC[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C24H25N3O5S/c1-16(2)27-33(30,31)21-13-10-20(11-14-21)26-24(29)17(3)32-23(28)15-12-19-9-8-18-6-4-5-7-22(18)25-19/h4-17,27H,1-3H3,(H,26,29)/b15-12+/t17-/m1/s1
InChIKeyXDLIQHCWLBMINE-OKACTXMXSA-N
MW467.55 g/mol
LogP3.51
Rot. Bonds8

About [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 29379678) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID29379678
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C24H25N3O5S/c1-16(2)27-33(30,31)21-13-10-20(11-14-21)26-24(29)17(3)32-23(28)15-12-19-9-8-18-6-4-5-7-22(18)25-19/h4-17,27H,1-3H3,(H,26,29)/b15-12+/t17-/m1/s1
InChIKeyXDLIQHCWLBMINE-OKACTXMXSA-N
XLogP3.51
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40584808
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylprop-2-enoate
CID 71953149
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 42973298
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029343
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55420521
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46688045
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18288441
[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8851122
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 42901186
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate
CID 100842274
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-chlorobenzoate
CID 46790148
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030538

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (CID 29379678) is [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is XDLIQHCWLBMINE-OKACTXMXSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-16(2)27-33(30,31)21-13-10-20(11-14-21)26-24(29)17(3)32-23(28)15-12-19-9-8-18-6-4-5-7-22(18)25-19/h4-17,27H,1-3H3,(H,26,29)/b15-12+/t17-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 467.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 29379678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).