[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate

C20H22N2O5S — CID 71953474

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-15-9-11-17(28(25,26)22(2)3)13-18(15)21-19(23)14-27-20(24)12-10-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3,(H,21,23)
InChIKeyXNFFNVFKBZBTCE-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.44
Rot. Bonds7

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate (PubChem CID 71953474) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate
PubChem CID71953474
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-15-9-11-17(28(25,26)22(2)3)13-18(15)21-19(23)14-27-20(24)12-10-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3,(H,21,23)
InChIKeyXNFFNVFKBZBTCE-UHFFFAOYSA-N
XLogP2.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 71954649
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6211914
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16541292
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 42120681
2-(2-acetylphenoxy)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 7859322
2-(2-cyanophenoxy)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 7382540
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509224
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate (CID 71953474) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C=Cc1ccccc1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate?
The InChIKey is XNFFNVFKBZBTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15-9-11-17(28(25,26)22(2)3)13-18(15)21-19(23)14-27-20(24)12-10-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3,(H,21,23).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate has a molecular weight of 402.47 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 71953474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).