[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate

C17H24N2O5S — CID 42901186

IUPAC[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C17H24N2O5S/c1-11(2)10-16(20)24-13(5)17(21)18-14-6-8-15(9-7-14)25(22,23)19-12(3)4/h6-10,12-13,19H,1-5H3,(H,18,21)
InChIKeyWCMPQQHAENGHID-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.21
Rot. Bonds7

About [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate

[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate (PubChem CID 42901186) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate
PubChem CID42901186
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C17H24N2O5S/c1-11(2)10-16(20)24-13(5)17(21)18-14-6-8-15(9-7-14)25(22,23)19-12(3)4/h6-10,12-13,19H,1-5H3,(H,18,21)
InChIKeyWCMPQQHAENGHID-UHFFFAOYSA-N
XLogP2.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.21
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

3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]but-2-enamide
CID 26715230
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 7863711
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 8759888
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopentanecarboxylate
CID 8020238
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 55318696
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-chlorobenzoate
CID 46790148
(2R)-2-(4-acetylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 7763890
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8759898
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 29379678
(2R)-2-acetamido-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 9219372
N-(4-acetamidophenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 27648936

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate?
The IUPAC name of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate (CID 42901186) is [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate?
The canonical SMILES for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate?
The InChIKey is WCMPQQHAENGHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-11(2)10-16(20)24-13(5)17(21)18-14-6-8-15(9-7-14)25(22,23)19-12(3)4/h6-10,12-13,19H,1-5H3,(H,18,21).
What are the key properties of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate?
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate has a molecular weight of 368.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 42901186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).