methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate

C21H20N2O5S2 — CID 20944573

IUPACmethyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C21H20N2O5S2/c1-15-7-6-8-16(13-15)22-19(24)14-23(17-9-4-3-5-10-17)30(26,27)18-11-12-29-20(18)21(25)28-2/h3-13H,14H2,1-2H3,(H,22,24)
InChIKeyFRIKFYHXRDAGPU-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.68
Rot. Bonds7

About methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate

methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate (PubChem CID 20944573) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate
PubChem CID20944573
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Namemethyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C21H20N2O5S2/c1-15-7-6-8-16(13-15)22-19(24)14-23(17-9-4-3-5-10-17)30(26,27)18-11-12-29-20(18)21(25)28-2/h3-13H,14H2,1-2H3,(H,22,24)
InChIKeyFRIKFYHXRDAGPU-UHFFFAOYSA-N
XLogP3.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2-anilino-2-oxoethyl)-(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylate
CID 91886920
methyl 3-[ethyl(phenyl)sulfamoyl]thiophene-2-carboxylate
CID 3367491
methyl 3-[benzyl(phenyl)sulfamoyl]thiophene-2-carboxylate
CID 3460622
methyl 3-[(4-chlorophenyl)-[2-(4-methoxyanilino)-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 16956742
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-methylphenyl)acetamide
CID 1311149
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
N-(3-acetylphenyl)-2-(N-(3-methylphenyl)sulfonylanilino)acetamide
CID 18097238
N-(4-ethylphenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 126394532
N-(3-acetamidophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30231205
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-(3-methylphenyl)acetamide
CID 30257983
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(3,5-dimethylphenyl)acetamide
CID 998295
N-(3-cyanophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 25497895

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate (CID 20944573) is methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1)c1ccccc1.
What is the InChIKey of methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is FRIKFYHXRDAGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-15-7-6-8-16(13-15)22-19(24)14-23(17-9-4-3-5-10-17)30(26,27)18-11-12-29-20(18)21(25)28-2/h3-13H,14H2,1-2H3,(H,22,24).
What are the key properties of methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-methylanilino)-2-oxoethyl]-phenylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 20944573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).