N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide

C18H18N2O2S — CID 8757035

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCSCc2ccccc2C#N)cc1
InChIInChI=1S/C18H18N2O2S/c1-22-17-8-6-14(7-9-17)18(21)20-10-11-23-13-16-5-3-2-4-15(16)12-19/h2-9H,10-11,13H2,1H3,(H,20,21)
InChIKeyLQGYULRKAHVLOU-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.23
Rot. Bonds7

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide (PubChem CID 8757035) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
PubChem CID8757035
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCSCc2ccccc2C#N)cc1
InChIInChI=1S/C18H18N2O2S/c1-22-17-8-6-14(7-9-17)18(21)20-10-11-23-13-16-5-3-2-4-15(16)12-19/h2-9H,10-11,13H2,1H3,(H,20,21)
InChIKeyLQGYULRKAHVLOU-UHFFFAOYSA-N
XLogP3.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 8757159
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8757183
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
2-(2-cyanophenyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]benzamide
CID 55878950
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46819881
4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide
CID 17495051
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide
CID 8757102
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
CID 82178721
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide
CID 24515813

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide (CID 8757035) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCSCc2ccccc2C#N)cc1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide?
The InChIKey is LQGYULRKAHVLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-22-17-8-6-14(7-9-17)18(21)20-10-11-23-13-16-5-3-2-4-15(16)12-19/h2-9H,10-11,13H2,1H3,(H,20,21).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide has a molecular weight of 326.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 8757035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).