2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide

C21H15FN2OS — CID 60533748

IUPAC2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1Sc1ccccc1C#N)c1ccc(F)cc1
InChIInChI=1S/C21H15FN2OS/c1-24(17-12-10-16(22)11-13-17)21(25)18-7-3-5-9-20(18)26-19-8-4-2-6-15(19)14-23/h2-13H,1H3
InChIKeyHVGMPNZMCLHEDE-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.13
Rot. Bonds4

About 2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide

2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide (PubChem CID 60533748) has the molecular formula C21H15FN2OS and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide
PubChem CID60533748
Molecular FormulaC21H15FN2OS
Molecular Weight362.43 g/mol
Exact Mass362.09
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1Sc1ccccc1C#N)c1ccc(F)cc1
InChIInChI=1S/C21H15FN2OS/c1-24(17-12-10-16(22)11-13-17)21(25)18-7-3-5-9-20(18)26-19-8-4-2-6-15(19)14-23/h2-13H,1H3
InChIKeyHVGMPNZMCLHEDE-UHFFFAOYSA-N
XLogP5.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide (CID 60533748) is 2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide is CN(C(=O)c1ccccc1Sc1ccccc1C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide?
The InChIKey is HVGMPNZMCLHEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2OS/c1-24(17-12-10-16(22)11-13-17)21(25)18-7-3-5-9-20(18)26-19-8-4-2-6-15(19)14-23/h2-13H,1H3.
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide?
2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide has a molecular weight of 362.43 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-(4-fluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 60533748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).