3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide

C17H19NO3S — CID 2278966

IUPAC3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide
SMILESCOc1ccc(C(=O)NCCSc2ccccc2)cc1OC
InChIInChI=1S/C17H19NO3S/c1-20-15-9-8-13(12-16(15)21-2)17(19)18-10-11-22-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,19)
InChIKeyCCNIZUGYJHOVMK-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.23
Rot. Bonds7

About 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide

3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 2278966) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide
PubChem CID2278966
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide
SMILESCOc1ccc(C(=O)NCCSc2ccccc2)cc1OC
InChIInChI=1S/C17H19NO3S/c1-20-15-9-8-13(12-16(15)21-2)17(19)18-10-11-22-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,19)
InChIKeyCCNIZUGYJHOVMK-UHFFFAOYSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide (CID 2278966) is 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide is COc1ccc(C(=O)NCCSc2ccccc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is CCNIZUGYJHOVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-20-15-9-8-13(12-16(15)21-2)17(19)18-10-11-22-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide?
3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 317.41 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 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 2278966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).