2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide

C18H21NO3S — CID 38568099

IUPAC2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
SMILESCOc1cccc(C(=O)NCCCSc2ccccc2)c1OC
InChIInChI=1S/C18H21NO3S/c1-21-16-11-6-10-15(17(16)22-2)18(20)19-12-7-13-23-14-8-4-3-5-9-14/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,20)
InChIKeyWPRCNUJXHVWNHR-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.62
Rot. Bonds8

About 2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide

2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide (PubChem CID 38568099) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
PubChem CID38568099
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
SMILESCOc1cccc(C(=O)NCCCSc2ccccc2)c1OC
InChIInChI=1S/C18H21NO3S/c1-21-16-11-6-10-15(17(16)22-2)18(20)19-12-7-13-23-14-8-4-3-5-9-14/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,20)
InChIKeyWPRCNUJXHVWNHR-UHFFFAOYSA-N
XLogP3.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide 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-(3-iodopropyl)-2,3-dimethoxybenzamide
CID 114504514
N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
2-(2-methoxyphenyl)-N-(3-phenylsulfanylpropyl)acetamide
CID 38567183
N-(6-bromohexyl)-2,3-dimethoxybenzamide
CID 107847510
N-[3-(ethylamino)propyl]-2,3-dimethoxybenzamide
CID 43601624
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
CID 7604433
N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide
CID 106307155
N-[2-(benzenesulfonyl)ethyl]-2,3-dimethoxybenzamide
CID 47038001
N-[2-(2-fluorophenoxy)ethyl]-2,3-dimethoxybenzamide
CID 18170636
2,3-dimethoxy-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44921656
2,3-dimethoxy-N-(3-phenylprop-2-ynyl)benzamide
CID 51332507
2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 100530508

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide?
The IUPAC name of 2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide (CID 38568099) is 2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide?
The canonical SMILES for 2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide is COc1cccc(C(=O)NCCCSc2ccccc2)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide?
The InChIKey is WPRCNUJXHVWNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-21-16-11-6-10-15(17(16)22-2)18(20)19-12-7-13-23-14-8-4-3-5-9-14/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,20).
What are the key properties of 2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide?
2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide has a molecular weight of 331.44 g/mol, XLogP of 3.62, 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-(3-phenylsulfanylpropyl)benzamide is sourced from PubChem (CID 38568099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).