2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide

C21H19NO2S — CID 8796093

IUPAC2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1
InChIInChI=1S/C21H19NO2S/c1-24-18-13-11-17(12-14-18)22-21(23)19-9-5-6-10-20(19)25-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,22,23)
InChIKeyQPVBICTXOSNCNX-UHFFFAOYSA-N
MW349.46 g/mol
LogP5.24
Rot. Bonds6

About 2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide

2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide (PubChem CID 8796093) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide
PubChem CID8796093
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1
InChIInChI=1S/C21H19NO2S/c1-24-18-13-11-17(12-14-18)22-21(23)19-9-5-6-10-20(19)25-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,22,23)
InChIKeyQPVBICTXOSNCNX-UHFFFAOYSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide (CID 8796093) is 2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide?
The InChIKey is QPVBICTXOSNCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-24-18-13-11-17(12-14-18)22-21(23)19-9-5-6-10-20(19)25-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,22,23).
What are the key properties of 2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide?
2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide has a molecular weight of 349.46 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 8796093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).