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

C18H18ClNOS — CID 2178457

IUPAC(E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
SMILESCc1ccc(SCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNOS/c1-14-2-9-17(10-3-14)22-13-12-20-18(21)11-6-15-4-7-16(19)8-5-15/h2-11H,12-13H2,1H3,(H,20,21)/b11-6+
InChIKeyQGJMFZAMXDZHIX-IZZDOVSWSA-N
MW331.87 g/mol
LogP4.57
Rot. Bonds6

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

(E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide (PubChem CID 2178457) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
PubChem CID2178457
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
SMILESCc1ccc(SCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNOS/c1-14-2-9-17(10-3-14)22-13-12-20-18(21)11-6-15-4-7-16(19)8-5-15/h2-11H,12-13H2,1H3,(H,20,21)/b11-6+
InChIKeyQGJMFZAMXDZHIX-IZZDOVSWSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide (CID 2178457) is (E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide is Cc1ccc(SCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
The InChIKey is QGJMFZAMXDZHIX-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-14-2-9-17(10-3-14)22-13-12-20-18(21)11-6-15-4-7-16(19)8-5-15/h2-11H,12-13H2,1H3,(H,20,21)/b11-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
(E)-3-(4-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 (E)-3-(4-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide is sourced from PubChem (CID 2178457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).