N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide

C21H15FN2O2S — CID 46925837

IUPACN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3ccccc3F)cc2C#N)cc1
InChIInChI=1S/C21H15FN2O2S/c1-26-16-7-9-17(10-8-16)27-20-11-6-15(12-14(20)13-23)24-21(25)18-4-2-3-5-19(18)22/h2-12H,1H3,(H,24,25)
InChIKeyNNVZLGMZTLGESR-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.11
Rot. Bonds5

About N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide

N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide (PubChem CID 46925837) has the molecular formula C21H15FN2O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide
PubChem CID46925837
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC NameN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3ccccc3F)cc2C#N)cc1
InChIInChI=1S/C21H15FN2O2S/c1-26-16-7-9-17(10-8-16)27-20-11-6-15(12-14(20)13-23)24-21(25)18-4-2-3-5-19(18)22/h2-12H,1H3,(H,24,25)
InChIKeyNNVZLGMZTLGESR-UHFFFAOYSA-N
XLogP5.11
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.11
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-fluorobenzamide?
The IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide (CID 46925837) is N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide is COc1ccc(Sc2ccc(NC(=O)c3ccccc3F)cc2C#N)cc1.
What is the InChIKey of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is NNVZLGMZTLGESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S/c1-26-16-7-9-17(10-8-16)27-20-11-6-15(12-14(20)13-23)24-21(25)18-4-2-3-5-19(18)22/h2-12H,1H3,(H,24,25).
What are the key properties of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide?
N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 378.43 g/mol, XLogP of 5.11, 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-fluorobenzamide is sourced from PubChem (CID 46925837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).