3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide

C21H15ClN2O2S — CID 90242664

IUPAC3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(S(=O)Cc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H15ClN2O2S/c22-18-8-4-16(5-9-18)14-27(26)20-3-1-2-17(12-20)21(25)24-19-10-6-15(13-23)7-11-19/h1-12H,14H2,(H,24,25)
InChIKeyDSULBWJKHOSLAY-UHFFFAOYSA-N
MW394.88 g/mol
LogP4.77
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide

3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide (PubChem CID 90242664) has the molecular formula C21H15ClN2O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide
PubChem CID90242664
Molecular FormulaC21H15ClN2O2S
Molecular Weight394.88 g/mol
Exact Mass394.05
IUPAC Name3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(S(=O)Cc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H15ClN2O2S/c22-18-8-4-16(5-9-18)14-27(26)20-3-1-2-17(12-20)21(25)24-19-10-6-15(13-23)7-11-19/h1-12H,14H2,(H,24,25)
InChIKeyDSULBWJKHOSLAY-UHFFFAOYSA-N
XLogP4.77
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide (CID 90242664) is 3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide is N#Cc1ccc(NC(=O)c2cccc(S(=O)Cc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide?
The InChIKey is DSULBWJKHOSLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S/c22-18-8-4-16(5-9-18)14-27(26)20-3-1-2-17(12-20)21(25)24-19-10-6-15(13-23)7-11-19/h1-12H,14H2,(H,24,25).
What are the key properties of 3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide?
3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide has a molecular weight of 394.88 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide is sourced from PubChem (CID 90242664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).