4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C19H19ClN2O2S — CID 134002699

IUPAC4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClN2O2S/c1-21-19(24)15-5-2-14(3-6-15)4-11-18(23)22-12-13-25-17-9-7-16(20)8-10-17/h2-11H,12-13H2,1H3,(H,21,24)(H,22,23)/b11-4+
InChIKeyDNNMFWJUTJPYTJ-NYYWCZLTSA-N
MW374.89 g/mol
LogP3.62
Rot. Bonds7

About 4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 134002699) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is 4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID134002699
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClN2O2S/c1-21-19(24)15-5-2-14(3-6-15)4-11-18(23)22-12-13-25-17-9-7-16(20)8-10-17/h2-11H,12-13H2,1H3,(H,21,24)(H,22,23)/b11-4+
InChIKeyDNNMFWJUTJPYTJ-NYYWCZLTSA-N
XLogP3.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide
CID 134002494
(E)-N-[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9259120
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55494756
N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide
CID 35004982
4-[(E)-3-[3-(2-methoxyethoxy)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134035141
(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2274721
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176452
4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide
CID 9124093
4-[[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111371988
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062147

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 134002699) is 4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is DNNMFWJUTJPYTJ-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-21-19(24)15-5-2-14(3-6-15)4-11-18(23)22-12-13-25-17-9-7-16(20)8-10-17/h2-11H,12-13H2,1H3,(H,21,24)(H,22,23)/b11-4+.
What are the key properties of 4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 374.89 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 134002699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).