[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C22H22N2O5S3 — CID 6532763

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H22N2O5S3/c1-15-8-9-16(12-20(15)32(27,28)24(2)3)23-21(25)14-29-22(26)18(19-7-5-11-31-19)13-17-6-4-10-30-17/h4-13H,14H2,1-3H3,(H,23,25)/b18-13+
InChIKeyHMEVYODEGHPDDI-QGOAFFKASA-N
MW490.63 g/mol
LogP4.09
Rot. Bonds8

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 6532763) has the molecular formula C22H22N2O5S3 and a molecular weight of 490.63 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID6532763
Molecular FormulaC22H22N2O5S3
Molecular Weight490.63 g/mol
Exact Mass490.07
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H22N2O5S3/c1-15-8-9-16(12-20(15)32(27,28)24(2)3)23-21(25)14-29-22(26)18(19-7-5-11-31-19)13-17-6-4-10-30-17/h4-13H,14H2,1-3H3,(H,23,25)/b18-13+
InChIKeyHMEVYODEGHPDDI-QGOAFFKASA-N
XLogP4.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.09
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-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3962011
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 16196455
[2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2385410
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3658108
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4208851
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4330205
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate
CID 4848833
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5797348
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 6520257
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 18228160
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4027033

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 6532763) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is HMEVYODEGHPDDI-QGOAFFKASA-N. The full InChI is InChI=1S/C22H22N2O5S3/c1-15-8-9-16(12-20(15)32(27,28)24(2)3)23-21(25)14-29-22(26)18(19-7-5-11-31-19)13-17-6-4-10-30-17/h4-13H,14H2,1-3H3,(H,23,25)/b18-13+.
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 490.63 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 6532763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).