(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

C19H20ClN3O4S — CID 31970765

IUPAC(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C19H20ClN3O4S/c1-21-28(26,27)15-10-7-14(8-11-15)9-12-19(25)23(2)13-18(24)22-17-6-4-3-5-16(17)20/h3-12,21H,13H2,1-2H3,(H,22,24)/b12-9+
InChIKeyHSKCMLFCJHWACX-FMIVXFBMSA-N
MW421.91 g/mol
LogP2.36
Rot. Bonds7

About (E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 31970765) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is (E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID31970765
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C19H20ClN3O4S/c1-21-28(26,27)15-10-7-14(8-11-15)9-12-19(25)23(2)13-18(24)22-17-6-4-3-5-16(17)20/h3-12,21H,13H2,1-2H3,(H,22,24)/b12-9+
InChIKeyHSKCMLFCJHWACX-FMIVXFBMSA-N
XLogP2.36
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 9409894
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-3-(2-ethoxyphenyl)-N-methylprop-2-enamide
CID 9409771
(E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9409762
(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
CID 46564044
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide
CID 26622546
(E)-N-(2-anilino-2-oxoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46425027
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 51144379
3-(3-chlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 78756435
(E)-3-(2-chlorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 7969609
(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78856037
methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 78773378
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 38631592

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (CID 31970765) is (E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is CNS(=O)(=O)c1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of (E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is HSKCMLFCJHWACX-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-21-28(26,27)15-10-7-14(8-11-15)9-12-19(25)23(2)13-18(24)22-17-6-4-3-5-16(17)20/h3-12,21H,13H2,1-2H3,(H,22,24)/b12-9+.
What are the key properties of (E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 421.91 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 31970765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).