N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide

C21H14F2N2O2S — CID 2769237

IUPACN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3c(F)cccc3F)cc2C#N)cc1
InChIInChI=1S/C21H14F2N2O2S/c1-27-15-6-8-16(9-7-15)28-19-10-5-14(11-13(19)12-24)25-21(26)20-17(22)3-2-4-18(20)23/h2-11H,1H3,(H,25,26)
InChIKeyVNOIIPJSPJPWEC-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.25
Rot. Bonds5

About N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide

N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide (PubChem CID 2769237) has the molecular formula C21H14F2N2O2S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide
PubChem CID2769237
Molecular FormulaC21H14F2N2O2S
Molecular Weight396.42 g/mol
Exact Mass396.07
IUPAC NameN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3c(F)cccc3F)cc2C#N)cc1
InChIInChI=1S/C21H14F2N2O2S/c1-27-15-6-8-16(9-7-15)28-19-10-5-14(11-13(19)12-24)25-21(26)20-17(22)3-2-4-18(20)23/h2-11H,1H3,(H,25,26)
InChIKeyVNOIIPJSPJPWEC-UHFFFAOYSA-N
XLogP5.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide (CID 2769237) is N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide is COc1ccc(Sc2ccc(NC(=O)c3c(F)cccc3F)cc2C#N)cc1.
What is the InChIKey of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide?
The InChIKey is VNOIIPJSPJPWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O2S/c1-27-15-6-8-16(9-7-15)28-19-10-5-14(11-13(19)12-24)25-21(26)20-17(22)3-2-4-18(20)23/h2-11H,1H3,(H,25,26).
What are the key properties of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide?
N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide has a molecular weight of 396.42 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 2769237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).