(E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide

C18H18ClNOS — CID 2260062

IUPAC(E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCSCc1ccccc1Cl
InChIInChI=1S/C18H18ClNOS/c19-17-9-5-4-8-16(17)14-22-13-12-20-18(21)11-10-15-6-2-1-3-7-15/h1-11H,12-14H2,(H,20,21)/b11-10+
InChIKeyUJUDROGGRVOKAW-ZHACJKMWSA-N
MW331.87 g/mol
LogP4.40
Rot. Bonds7

About (E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide

(E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide (PubChem CID 2260062) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is (E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide
PubChem CID2260062
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name(E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCSCc1ccccc1Cl
InChIInChI=1S/C18H18ClNOS/c19-17-9-5-4-8-16(17)14-22-13-12-20-18(21)11-10-15-6-2-1-3-7-15/h1-11H,12-14H2,(H,20,21)/b11-10+
InChIKeyUJUDROGGRVOKAW-ZHACJKMWSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.40
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

A-350619
CID 11111893
(2E)-3-(2-chlorophenyl)-N-cyclohexylprop-2-enamide
CID 692594
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-benzylsulfonyl-N-[(2-chlorophenyl)methyl]acetamide
CID 2210190
3-(2-chlorophenyl)-N-(2-phenylethyl)acrylamide
CID 700599
2-[(2-chlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 875617
3-(4-chlorophenyl)-N-{2-[(4-methylphenyl)thio]ethyl}acrylamide
CID 2178457
N-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-3-phenylpropanamide
CID 2210668
3-(2-chlorophenyl)-N-{2-[(4-methylbenzyl)thio]ethyl}acrylamide
CID 2251340
3-(2-chlorophenyl)-N-{2-[(4-methylphenyl)thio]ethyl}acrylamide
CID 2267239

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide (CID 2260062) is (E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCSCc1ccccc1Cl.
What is the InChIKey of (E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is UJUDROGGRVOKAW-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H18ClNOS/c19-17-9-5-4-8-16(17)14-22-13-12-20-18(21)11-10-15-6-2-1-3-7-15/h1-11H,12-14H2,(H,20,21)/b11-10+.
What are the key properties of (E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 331.87 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2260062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).