3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide

C21H18ClNO2S2 — CID 90342755

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide
SMILESCS(=O)c1ccc(NC(=O)c2cccc(SCc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H18ClNO2S2/c1-27(25)20-11-9-18(10-12-20)23-21(24)16-3-2-4-19(13-16)26-14-15-5-7-17(22)8-6-15/h2-13H,14H2,1H3,(H,23,24)
InChIKeyPJIWKURXWHPAMD-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.62
Rot. Bonds6

About 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide

3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide (PubChem CID 90342755) has the molecular formula C21H18ClNO2S2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide
PubChem CID90342755
Molecular FormulaC21H18ClNO2S2
Molecular Weight415.97 g/mol
Exact Mass415.05
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide
SMILESCS(=O)c1ccc(NC(=O)c2cccc(SCc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H18ClNO2S2/c1-27(25)20-11-9-18(10-12-20)23-21(24)16-3-2-4-19(13-16)26-14-15-5-7-17(22)8-6-15/h2-13H,14H2,1H3,(H,23,24)
InChIKeyPJIWKURXWHPAMD-UHFFFAOYSA-N
XLogP5.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide (CID 90342755) is 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide is CS(=O)c1ccc(NC(=O)c2cccc(SCc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide?
The InChIKey is PJIWKURXWHPAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO2S2/c1-27(25)20-11-9-18(10-12-20)23-21(24)16-3-2-4-19(13-16)26-14-15-5-7-17(22)8-6-15/h2-13H,14H2,1H3,(H,23,24).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide?
3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide has a molecular weight of 415.97 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide is sourced from PubChem (CID 90342755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).