3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide

C21H15ClN2O2S — CID 2769230

IUPAC3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2C#N)cc1
InChIInChI=1S/C21H15ClN2O2S/c1-26-18-6-8-19(9-7-18)27-20-10-5-17(12-15(20)13-23)24-21(25)14-3-2-4-16(22)11-14/h2-12H,1H3,(H,24,25)
InChIKeyXJMZRHHWZAOCMJ-UHFFFAOYSA-N
MW394.88 g/mol
LogP5.62
Rot. Bonds5

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

3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide (PubChem CID 2769230) has the molecular formula C21H15ClN2O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is 3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide
PubChem CID2769230
Molecular FormulaC21H15ClN2O2S
Molecular Weight394.88 g/mol
Exact Mass394.05
IUPAC Name3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2C#N)cc1
InChIInChI=1S/C21H15ClN2O2S/c1-26-18-6-8-19(9-7-18)27-20-10-5-17(12-15(20)13-23)24-21(25)14-3-2-4-16(22)11-14/h2-12H,1H3,(H,24,25)
InChIKeyXJMZRHHWZAOCMJ-UHFFFAOYSA-N
XLogP5.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide (CID 2769230) is 3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide is COc1ccc(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2C#N)cc1.
What is the InChIKey of 3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
The InChIKey is XJMZRHHWZAOCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S/c1-26-18-6-8-19(9-7-18)27-20-10-5-17(12-15(20)13-23)24-21(25)14-3-2-4-16(22)11-14/h2-12H,1H3,(H,24,25).
What are the key properties of 3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide has a molecular weight of 394.88 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide is sourced from PubChem (CID 2769230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).