ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate

C15H20N2O5S — CID 6231812

IUPACethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C15H20N2O5S/c1-4-22-15(19)10-9-14(18)16-12-5-7-13(8-6-12)23(20,21)17-11(2)3/h5-11,17H,4H2,1-3H3,(H,16,18)/b10-9+
InChIKeyRKJRQVUHMKRTSX-MDZDMXLPSA-N
MW340.40 g/mol
LogP1.43
Rot. Bonds7

About ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate

ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate (PubChem CID 6231812) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate
PubChem CID6231812
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Nameethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C15H20N2O5S/c1-4-22-15(19)10-9-14(18)16-12-5-7-13(8-6-12)23(20,21)17-11(2)3/h5-11,17H,4H2,1-3H3,(H,16,18)/b10-9+
InChIKeyRKJRQVUHMKRTSX-MDZDMXLPSA-N
XLogP1.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 4933964
ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 3367532
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
CID 3125857
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 61259711
ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 54783018
3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]but-2-enamide
CID 26715230
ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
CID 4932992
N,N'-bis[4-(propan-2-ylsulfamoyl)phenyl]nonanediamide
CID 4924725
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119269225
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 2569295
2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 4780829
N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(propylamino)acetamide
CID 60687796

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate (CID 6231812) is ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate is CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate?
The InChIKey is RKJRQVUHMKRTSX-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-4-22-15(19)10-9-14(18)16-12-5-7-13(8-6-12)23(20,21)17-11(2)3/h5-11,17H,4H2,1-3H3,(H,16,18)/b10-9+.
What are the key properties of ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate?
ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate has a molecular weight of 340.40 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate is sourced from PubChem (CID 6231812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).