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

C19H20ClNOS — CID 2251340

IUPAC(E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
SMILESCc1ccc(CSCCNC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C19H20ClNOS/c1-15-6-8-16(9-7-15)14-23-13-12-21-19(22)11-10-17-4-2-3-5-18(17)20/h2-11H,12-14H2,1H3,(H,21,22)/b11-10+
InChIKeyZZGNUFHGRUANHP-ZHACJKMWSA-N
MW345.90 g/mol
LogP4.71
Rot. Bonds7

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

(E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide (PubChem CID 2251340) has the molecular formula C19H20ClNOS and a molecular weight of 345.90 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
PubChem CID2251340
Molecular FormulaC19H20ClNOS
Molecular Weight345.90 g/mol
Exact Mass345.10
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
SMILESCc1ccc(CSCCNC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C19H20ClNOS/c1-15-6-8-16(9-7-15)14-23-13-12-21-19(22)11-10-17-4-2-3-5-18(17)20/h2-11H,12-14H2,1H3,(H,21,22)/b11-10+
InChIKeyZZGNUFHGRUANHP-ZHACJKMWSA-N
XLogP4.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.71
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-[(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-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
3-[(3-chlorobenzyl)thio]-N-(2-phenylethyl)propanamide
CID 4219374
N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 20968320
3-[(2-chlorobenzyl)thio]-N-cyclohexylpropanamide
CID 3379555
2-((Bis(4-chlorophenyl)methyl)thio)-N-propylacetamide
CID 76332748
3-[(4-chlorobenzyl)thio]-N-[2-(4-methylphenyl)ethyl]propanamide
CID 5215885

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide (CID 2251340) is (E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide is Cc1ccc(CSCCNC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
The InChIKey is ZZGNUFHGRUANHP-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H20ClNOS/c1-15-6-8-16(9-7-15)14-23-13-12-21-19(22)11-10-17-4-2-3-5-18(17)20/h2-11H,12-14H2,1H3,(H,21,22)/b11-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide has a molecular weight of 345.90 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide is sourced from PubChem (CID 2251340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).