2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide

C21H14F2N2OS — CID 60576066

IUPAC2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1Sc1ccccc1C#N)c1ccc(F)c(F)c1
InChIInChI=1S/C21H14F2N2OS/c1-25(15-10-11-17(22)18(23)12-15)21(26)16-7-3-5-9-20(16)27-19-8-4-2-6-14(19)13-24/h2-12H,1H3
InChIKeyOZUAAXXTUDBGTL-UHFFFAOYSA-N
MW380.42 g/mol
LogP5.26
Rot. Bonds4

About 2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide

2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide (PubChem CID 60576066) has the molecular formula C21H14F2N2OS and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide
PubChem CID60576066
Molecular FormulaC21H14F2N2OS
Molecular Weight380.42 g/mol
Exact Mass380.08
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1Sc1ccccc1C#N)c1ccc(F)c(F)c1
InChIInChI=1S/C21H14F2N2OS/c1-25(15-10-11-17(22)18(23)12-15)21(26)16-7-3-5-9-20(16)27-19-8-4-2-6-14(19)13-24/h2-12H,1H3
InChIKeyOZUAAXXTUDBGTL-UHFFFAOYSA-N
XLogP5.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 55.26
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-(3,4-difluorophenyl)-N-methylbenzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide (CID 60576066) is 2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide is CN(C(=O)c1ccccc1Sc1ccccc1C#N)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide?
The InChIKey is OZUAAXXTUDBGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2OS/c1-25(15-10-11-17(22)18(23)12-15)21(26)16-7-3-5-9-20(16)27-19-8-4-2-6-14(19)13-24/h2-12H,1H3.
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide?
2-(2-cyanophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-methylbenzamide has a molecular weight of 380.42 g/mol, XLogP of 5.26, 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-(3,4-difluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 60576066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).