3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide

C18H18ClNOS — CID 2884623

IUPAC3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
SMILESCc1ccc(SCCNC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H18ClNOS/c1-14-6-9-16(10-7-14)22-13-12-20-18(21)11-8-15-4-2-3-5-17(15)19/h2-11H,12-13H2,1H3,(H,20,21)
InChIKeyXNFFPAWMSVKDAH-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.57
Rot. Bonds6

About 3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide

3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide (PubChem CID 2884623) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
PubChem CID2884623
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
SMILESCc1ccc(SCCNC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H18ClNOS/c1-14-6-9-16(10-7-14)22-13-12-20-18(21)11-8-15-4-2-3-5-17(15)19/h2-11H,12-13H2,1H3,(H,20,21)
InChIKeyXNFFPAWMSVKDAH-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176452
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
2-(2-chlorophenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604280
(E)-3-(2-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 92680336
(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2274721
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
3-(2-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 3702491
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 19327940

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide (CID 2884623) is 3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide is Cc1ccc(SCCNC(=O)C=Cc2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
The InChIKey is XNFFPAWMSVKDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-14-6-9-16(10-7-14)22-13-12-20-18(21)11-8-15-4-2-3-5-17(15)19/h2-11H,12-13H2,1H3,(H,20,21).
What are the key properties of 3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide has a molecular weight of 331.87 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide is sourced from PubChem (CID 2884623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).