[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C18H20N2O5S2 — CID 8652247

IUPAC[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccs1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H20N2O5S2/c1-13(25-17(21)10-9-15-7-5-11-26-15)18(22)19-14-6-4-8-16(12-14)27(23,24)20(2)3/h4-13H,1-3H3,(H,19,22)/b10-9+/t13-/m1/s1
InChIKeyIZTMCCMZZITXFZ-WTNCMQEWSA-N
MW408.50 g/mol
LogP2.58
Rot. Bonds7

About [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8652247) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8652247
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccs1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H20N2O5S2/c1-13(25-17(21)10-9-15-7-5-11-26-15)18(22)19-14-6-4-8-16(12-14)27(23,24)20(2)3/h4-13H,1-3H3,(H,19,22)/b10-9+/t13-/m1/s1
InChIKeyIZTMCCMZZITXFZ-WTNCMQEWSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957045
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648280
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] butanoate
CID 7796832
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950865
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-ethoxyacetate
CID 8709554
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl(thiophen-2-ylmethyl)amino]propanamide
CID 8517017
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957203
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864249
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018615

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8652247) is [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccs1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is IZTMCCMZZITXFZ-WTNCMQEWSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-13(25-17(21)10-9-15-7-5-11-26-15)18(22)19-14-6-4-8-16(12-14)27(23,24)20(2)3/h4-13H,1-3H3,(H,19,22)/b10-9+/t13-/m1/s1.
What are the key properties of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8652247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).