[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

C20H20N2O7S — CID 4123476

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20N2O7S/c1-22(2)30(25,26)16-5-3-4-15(11-16)21-19(23)12-27-20(24)9-7-14-6-8-17-18(10-14)29-13-28-17/h3-11H,12-13H2,1-2H3,(H,21,23)
InChIKeyTUDSQVSFYXACCF-UHFFFAOYSA-N
MW432.45 g/mol
LogP1.86
Rot. Bonds7

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 4123476) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID4123476
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20N2O7S/c1-22(2)30(25,26)16-5-3-4-15(11-16)21-19(23)12-27-20(24)9-7-14-6-8-17-18(10-14)29-13-28-17/h3-11H,12-13H2,1-2H3,(H,21,23)
InChIKeyTUDSQVSFYXACCF-UHFFFAOYSA-N
XLogP1.86
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.86
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-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6211914
[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3921641
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2358515
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556288
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6218374
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 16565399
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 8925714
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16596241

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 4123476) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C=Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is TUDSQVSFYXACCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-22(2)30(25,26)16-5-3-4-15(11-16)21-19(23)12-27-20(24)9-7-14-6-8-17-18(10-14)29-13-28-17/h3-11H,12-13H2,1-2H3,(H,21,23).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 432.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 4123476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).