[2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C17H24N2O5S — CID 2457681

IUPAC[2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C)C)cc1
InChIInChI=1S/C17H24N2O5S/c1-5-19(6-2)25(22,23)15-10-7-14(8-11-15)9-12-17(21)24-13-16(20)18(3)4/h7-12H,5-6,13H2,1-4H3/b12-9+
InChIKeyFXABUKJKSDEADC-FMIVXFBMSA-N
MW368.46 g/mol
LogP1.36
Rot. Bonds8

About [2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 2457681) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID2457681
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name[2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C)C)cc1
InChIInChI=1S/C17H24N2O5S/c1-5-19(6-2)25(22,23)15-10-7-14(8-11-15)9-12-17(21)24-13-16(20)18(3)4/h7-12H,5-6,13H2,1-4H3/b12-9+
InChIKeyFXABUKJKSDEADC-FMIVXFBMSA-N
XLogP1.36
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 2457681) is [2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C)C)cc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is FXABUKJKSDEADC-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-5-19(6-2)25(22,23)15-10-7-14(8-11-15)9-12-17(21)24-13-16(20)18(3)4/h7-12H,5-6,13H2,1-4H3/b12-9+.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 368.46 g/mol, XLogP of 1.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2457681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).