2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide

C21H14Cl2N2O2S — CID 5122526

IUPAC2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2C#N)cc1
InChIInChI=1S/C21H14Cl2N2O2S/c1-27-16-4-6-17(7-5-16)28-20-9-3-15(10-13(20)12-24)25-21(26)18-8-2-14(22)11-19(18)23/h2-11H,1H3,(H,25,26)
InChIKeyWGHLTQBJSFIOFC-UHFFFAOYSA-N
MW429.33 g/mol
LogP6.28
Rot. Bonds5

About 2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide

2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide (PubChem CID 5122526) has the molecular formula C21H14Cl2N2O2S and a molecular weight of 429.33 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide
PubChem CID5122526
Molecular FormulaC21H14Cl2N2O2S
Molecular Weight429.33 g/mol
Exact Mass428.02
IUPAC Name2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2C#N)cc1
InChIInChI=1S/C21H14Cl2N2O2S/c1-27-16-4-6-17(7-5-16)28-20-9-3-15(10-13(20)12-24)25-21(26)18-8-2-14(22)11-19(18)23/h2-11H,1H3,(H,25,26)
InChIKeyWGHLTQBJSFIOFC-UHFFFAOYSA-N
XLogP6.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide (CID 5122526) is 2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide is COc1ccc(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2C#N)cc1.
What is the InChIKey of 2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
The InChIKey is WGHLTQBJSFIOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2S/c1-27-16-4-6-17(7-5-16)28-20-9-3-15(10-13(20)12-24)25-21(26)18-8-2-14(22)11-19(18)23/h2-11H,1H3,(H,25,26).
What are the key properties of 2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide has a molecular weight of 429.33 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide is sourced from PubChem (CID 5122526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).