[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C22H24N2O7S — CID 2358515

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H24N2O7S/c1-3-24(4-2)32(27,28)18-9-5-16(6-10-18)7-12-22(26)29-14-21(25)23-17-8-11-19-20(13-17)31-15-30-19/h5-13H,3-4,14-15H2,1-2H3,(H,23,25)/b12-7+
InChIKeyQPMBXUKZBMBNLP-KPKJPENVSA-N
MW460.51 g/mol
LogP2.64
Rot. Bonds9

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 2358515) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID2358515
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H24N2O7S/c1-3-24(4-2)32(27,28)18-9-5-16(6-10-18)7-12-22(26)29-14-21(25)23-17-8-11-19-20(13-17)31-15-30-19/h5-13H,3-4,14-15H2,1-2H3,(H,23,25)/b12-7+
InChIKeyQPMBXUKZBMBNLP-KPKJPENVSA-N
XLogP2.64
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6218374
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4123476
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
N-(1,3-benzodioxol-5-yl)-4-(diethylsulfamoyl)benzamide
CID 2582581
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850127
propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7780581
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850824
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578921

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 2358515) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is QPMBXUKZBMBNLP-KPKJPENVSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-3-24(4-2)32(27,28)18-9-5-16(6-10-18)7-12-22(26)29-14-21(25)23-17-8-11-19-20(13-17)31-15-30-19/h5-13H,3-4,14-15H2,1-2H3,(H,23,25)/b12-7+.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 460.51 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2358515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).