N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide

C18H19FN2O2S — CID 78804753

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide
SMILESCO/N=C/c1ccc(C(=O)NCCSCc2ccccc2F)cc1
InChIInChI=1S/C18H19FN2O2S/c1-23-21-12-14-6-8-15(9-7-14)18(22)20-10-11-24-13-16-4-2-3-5-17(16)19/h2-9,12H,10-11,13H2,1H3,(H,20,22)/b21-12+
InChIKeyBHQWGBXQEYFAFE-CIAFOILYSA-N
MW346.43 g/mol
LogP3.47
Rot. Bonds8

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide (PubChem CID 78804753) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide
PubChem CID78804753
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide
SMILESCO/N=C/c1ccc(C(=O)NCCSCc2ccccc2F)cc1
InChIInChI=1S/C18H19FN2O2S/c1-23-21-12-14-6-8-15(9-7-14)18(22)20-10-11-24-13-16-4-2-3-5-17(16)19/h2-9,12H,10-11,13H2,1H3,(H,20,22)/b21-12+
InChIKeyBHQWGBXQEYFAFE-CIAFOILYSA-N
XLogP3.47
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
CID 92541687
4-fluoro-N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
CID 46653260
4-(carbamoylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 78806424
4-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 51196852
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 27865734
4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 8744638
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxypropanamide
CID 120983883
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 46653254
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,5-dimethylfuran-3-carboxamide
CID 17396497
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 51196870

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide (CID 78804753) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide is CO/N=C/c1ccc(C(=O)NCCSCc2ccccc2F)cc1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide?
The InChIKey is BHQWGBXQEYFAFE-CIAFOILYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-23-21-12-14-6-8-15(9-7-14)18(22)20-10-11-24-13-16-4-2-3-5-17(16)19/h2-9,12H,10-11,13H2,1H3,(H,20,22)/b21-12+.
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide has a molecular weight of 346.43 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide is sourced from PubChem (CID 78804753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).