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

C18H17ClFNOS — CID 7582521

IUPAC(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFNOS/c19-16-7-4-15(5-8-16)13-23-11-10-21-18(22)9-6-14-2-1-3-17(20)12-14/h1-9,12H,10-11,13H2,(H,21,22)/b9-6+
InChIKeyPEANBPWBDCLZLT-RMKNXTFCSA-N
MW349.86 g/mol
LogP4.54
Rot. Bonds7

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

(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 7582521) has the molecular formula C18H17ClFNOS and a molecular weight of 349.86 g/mol. Its IUPAC name is (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID7582521
Molecular FormulaC18H17ClFNOS
Molecular Weight349.86 g/mol
Exact Mass349.07
IUPAC Name(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFNOS/c19-16-7-4-15(5-8-16)13-23-11-10-21-18(22)9-6-14-2-1-3-17(20)12-14/h1-9,12H,10-11,13H2,(H,21,22)/b9-6+
InChIKeyPEANBPWBDCLZLT-RMKNXTFCSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.54
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

(Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide
CID 2284812
(E)-3-(3-fluorophenyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 8743644
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2884798
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 51604937
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
CID 2741881
(E)-3-(3-fluorophenyl)-N-[2-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 7916981
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932618
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7761215
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide (CID 7582521) is (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)NCCSCc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is PEANBPWBDCLZLT-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17ClFNOS/c19-16-7-4-15(5-8-16)13-23-11-10-21-18(22)9-6-14-2-1-3-17(20)12-14/h1-9,12H,10-11,13H2,(H,21,22)/b9-6+.
What are the key properties of (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide?
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 349.86 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 7582521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).