[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C22H25N3O6S — CID 6520380

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H25N3O6S/c1-15-10-11-18(13-20(15)32(29,30)25(3)4)24-21(27)14-31-22(28)19(23-16(2)26)12-17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,23,26)(H,24,27)/b19-12-
InChIKeyOFLZBUSEFWZBIY-UNOMPAQXSA-N
MW459.52 g/mol
LogP1.90
Rot. Bonds8

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 6520380) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID6520380
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H25N3O6S/c1-15-10-11-18(13-20(15)32(29,30)25(3)4)24-21(27)14-31-22(28)19(23-16(2)26)12-17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,23,26)(H,24,27)/b19-12-
InChIKeyOFLZBUSEFWZBIY-UNOMPAQXSA-N
XLogP1.90
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2367802
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4574211
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 5166849
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6107805
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2378597
[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2387412
Ethyl 2-(N-benzyl4-acetamidobenzenesulfonamido)acetate
CID 3239570
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 3401824
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] cyclohexanecarboxylate
CID 5183111
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 5191902
(E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6057273

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 6520380) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is OFLZBUSEFWZBIY-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-15-10-11-18(13-20(15)32(29,30)25(3)4)24-21(27)14-31-22(28)19(23-16(2)26)12-17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,23,26)(H,24,27)/b19-12-.
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 459.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 6520380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).