2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide

C19H23NO3S — CID 100530508

IUPAC2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCOc1cccc(C(=O)NCCSCc2ccccc2C)c1OC
InChIInChI=1S/C19H23NO3S/c1-14-7-4-5-8-15(14)13-24-12-11-20-19(21)16-9-6-10-17(22-2)18(16)23-3/h4-10H,11-13H2,1-3H3,(H,20,21)
InChIKeyWCTJHEAQVKMEBR-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.68
Rot. Bonds8

About 2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide

2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 100530508) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
PubChem CID100530508
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCOc1cccc(C(=O)NCCSCc2ccccc2C)c1OC
InChIInChI=1S/C19H23NO3S/c1-14-7-4-5-8-15(14)13-24-12-11-20-19(21)16-9-6-10-17(22-2)18(16)23-3/h4-10H,11-13H2,1-3H3,(H,20,21)
InChIKeyWCTJHEAQVKMEBR-UHFFFAOYSA-N
XLogP3.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]naphthalene-2-carboxamide
CID 92679628
2,3-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912335
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
N-(3-iodopropyl)-2,3-dimethoxybenzamide
CID 114504514
N-[(2-fluorophenyl)methyl]-2,3-dimethoxybenzamide
CID 17068329
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2279724
2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
CID 38568099
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
2,3-dimethoxy-N-[(2S)-2-methyl-3-naphthalen-1-ylpropyl]benzamide
CID 100531776
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2176230
N-[2-(2-methoxyphenyl)ethyl]-2,3-dimethylbenzamide
CID 26778040

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide (CID 100530508) is 2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide is COc1cccc(C(=O)NCCSCc2ccccc2C)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is WCTJHEAQVKMEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-14-7-4-5-8-15(14)13-24-12-11-20-19(21)16-9-6-10-17(22-2)18(16)23-3/h4-10H,11-13H2,1-3H3,(H,20,21).
What are the key properties of 2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide?
2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 345.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 100530508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).