[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

C24H23FN2O5S2 — CID 6520257

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C24H23FN2O5S2/c1-16-6-11-19(34(30,31)27(2)3)14-21(16)26-23(28)15-32-24(29)20(22-5-4-12-33-22)13-17-7-9-18(25)10-8-17/h4-14H,15H2,1-3H3,(H,26,28)/b20-13+
InChIKeyZJJGECRJZYDKQP-DEDYPNTBSA-N
MW502.59 g/mol
LogP4.17
Rot. Bonds8

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 6520257) has the molecular formula C24H23FN2O5S2 and a molecular weight of 502.59 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID6520257
Molecular FormulaC24H23FN2O5S2
Molecular Weight502.59 g/mol
Exact Mass502.10
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C24H23FN2O5S2/c1-16-6-11-19(34(30,31)27(2)3)14-21(16)26-23(28)15-32-24(29)20(22-5-4-12-33-22)13-17-7-9-18(25)10-8-17/h4-14H,15H2,1-3H3,(H,26,28)/b20-13+
InChIKeyZJJGECRJZYDKQP-DEDYPNTBSA-N
XLogP4.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
[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
ethyl 3-(4-(N,N-bis(2-methoxyethyl)sulfamoyl)benzamido)-5-phenylthiophene-2-carboxylate
CID 4048244
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4208851
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4256886
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4330205
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4407278
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 18228160
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 4847543
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4027033
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 4278695

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (CID 6520257) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is ZJJGECRJZYDKQP-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H23FN2O5S2/c1-16-6-11-19(34(30,31)27(2)3)14-21(16)26-23(28)15-32-24(29)20(22-5-4-12-33-22)13-17-7-9-18(25)10-8-17/h4-14H,15H2,1-3H3,(H,26,28)/b20-13+.
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 502.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 6520257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).