[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

C20H22N2O5S — CID 6211914

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15-7-9-16(10-8-15)11-12-20(24)27-14-19(23)21-17-5-4-6-18(13-17)28(25,26)22(2)3/h4-13H,14H2,1-3H3,(H,21,23)/b12-11+
InChIKeySXQNAFVJUUJNMJ-VAWYXSNFSA-N
MW402.47 g/mol
LogP2.44
Rot. Bonds7

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 6211914) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID6211914
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15-7-9-16(10-8-15)11-12-20(24)27-14-19(23)21-17-5-4-6-18(13-17)28(25,26)22(2)3/h4-13H,14H2,1-3H3,(H,21,23)/b12-11+
InChIKeySXQNAFVJUUJNMJ-VAWYXSNFSA-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-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4123476
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 71953474
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 31828818
(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
trans-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020632
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729171
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673240

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 6211914) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is SXQNAFVJUUJNMJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15-7-9-16(10-8-15)11-12-20(24)27-14-19(23)21-17-5-4-6-18(13-17)28(25,26)22(2)3/h4-13H,14H2,1-3H3,(H,21,23)/b12-11+.
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-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-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 6211914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).