(E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide

C18H17Cl2NOS — CID 2420385

IUPAC(E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NCCSCc1ccccc1
InChIInChI=1S/C18H17Cl2NOS/c19-16-8-6-15(17(20)12-16)7-9-18(22)21-10-11-23-13-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,21,22)/b9-7+
InChIKeyCKMFZIOFJKDCSS-VQHVLOKHSA-N
MW366.31 g/mol
LogP5.06
Rot. Bonds7

About (E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 2420385) has the molecular formula C18H17Cl2NOS and a molecular weight of 366.31 g/mol. Its IUPAC name is (E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID2420385
Molecular FormulaC18H17Cl2NOS
Molecular Weight366.31 g/mol
Exact Mass365.04
IUPAC Name(E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NCCSCc1ccccc1
InChIInChI=1S/C18H17Cl2NOS/c19-16-8-6-15(17(20)12-16)7-9-18(22)21-10-11-23-13-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,21,22)/b9-7+
InChIKeyCKMFZIOFJKDCSS-VQHVLOKHSA-N
XLogP5.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.31
LogP ≤ 55.06
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

2-[(2-chloro-6-fluorobenzyl)thio]-N-(2-phenylethyl)acetamide
CID 961752
3-(2,4-dichlorophenyl)-N-[2-(phenylthio)ethyl]acrylamide
CID 2283517
2-((bis(4-chlorophenyl)methyl)thio)-N-(3-phenylpropyl)acetamide
CID 76332747
2-[(2-chlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 875617
3-(4-chlorophenyl)-N-{2-[(4-methylphenyl)thio]ethyl}acrylamide
CID 2178457
3-(2-chlorophenyl)-N-{2-[(4-methylbenzyl)thio]ethyl}acrylamide
CID 2251340
3-(2-chlorophenyl)-N-{2-[(4-methylphenyl)thio]ethyl}acrylamide
CID 2267239
N-[2-(benzylthio)ethyl]-3-phenylacrylamide
CID 2284565
N-[(2-Chlorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 4219372
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}propanamide
CID 16034235
(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide
CID 44563480
(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfinyl]ethyl]prop-2-enamide
CID 44563481

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide (CID 2420385) is (E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NCCSCc1ccccc1.
What is the InChIKey of (E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is CKMFZIOFJKDCSS-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H17Cl2NOS/c19-16-8-6-15(17(20)12-16)7-9-18(22)21-10-11-23-13-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,21,22)/b9-7+.
What are the key properties of (E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 366.31 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 2420385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).