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

C21H15FN2O2S — CID 2769239

IUPACN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2C#N)cc1
InChIInChI=1S/C21H15FN2O2S/c1-26-18-7-9-19(10-8-18)27-20-11-6-17(12-15(20)13-23)24-21(25)14-2-4-16(22)5-3-14/h2-12H,1H3,(H,24,25)
InChIKeyXMJFNTXDVNBXCU-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.11
Rot. Bonds5

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

N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide (PubChem CID 2769239) 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]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide
PubChem CID2769239
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC NameN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2C#N)cc1
InChIInChI=1S/C21H15FN2O2S/c1-26-18-7-9-19(10-8-18)27-20-11-6-17(12-15(20)13-23)24-21(25)14-2-4-16(22)5-3-14/h2-12H,1H3,(H,24,25)
InChIKeyXMJFNTXDVNBXCU-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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Related Compounds

4-fluoro-N-[4-(4-methoxyanilino)sulfanylphenyl]benzamide
CID 170977170
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275215
4-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 8884358
N-(4-methoxyphenyl)-4-propan-2-ylsulfanylbenzamide
CID 18587119
4-fluoro-N-[3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299599
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
2,4-difluoro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4796910
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 22781220
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
N-(4-fluorophenyl)-2-[(4-methoxybenzoyl)amino]benzamide
CID 1307045

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide (CID 2769239) is N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide is COc1ccc(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2C#N)cc1.
What is the InChIKey of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is XMJFNTXDVNBXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S/c1-26-18-7-9-19(10-8-18)27-20-11-6-17(12-15(20)13-23)24-21(25)14-2-4-16(22)5-3-14/h2-12H,1H3,(H,24,25).
What are the key properties of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide?
N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-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]-4-fluorobenzamide is sourced from PubChem (CID 2769239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).