2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide

C22H14Cl3FN2O4S — CID 59451437

IUPAC2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1
InChIInChI=1S/C22H14Cl3FN2O4S/c1-33(30,31)16-3-4-17(19(25)9-16)22(29)28-11-13-2-5-18(24)21(20(13)26)32-15-7-12(10-27)6-14(23)8-15/h2-9H,11H2,1H3,(H,28,29)
InChIKeyQOOMVNGPLDCDEB-UHFFFAOYSA-N
MW527.79 g/mol
LogP5.78
Rot. Bonds6

About 2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide

2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide (PubChem CID 59451437) has the molecular formula C22H14Cl3FN2O4S and a molecular weight of 527.79 g/mol. Its IUPAC name is 2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide
PubChem CID59451437
Molecular FormulaC22H14Cl3FN2O4S
Molecular Weight527.79 g/mol
Exact Mass525.97
IUPAC Name2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1
InChIInChI=1S/C22H14Cl3FN2O4S/c1-33(30,31)16-3-4-17(19(25)9-16)22(29)28-11-13-2-5-18(24)21(20(13)26)32-15-7-12(10-27)6-14(23)8-15/h2-9H,11H2,1H3,(H,28,29)
InChIKeyQOOMVNGPLDCDEB-UHFFFAOYSA-N
XLogP5.78
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide (CID 59451437) is 2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide?
The InChIKey is QOOMVNGPLDCDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3FN2O4S/c1-33(30,31)16-3-4-17(19(25)9-16)22(29)28-11-13-2-5-18(24)21(20(13)26)32-15-7-12(10-27)6-14(23)8-15/h2-9H,11H2,1H3,(H,28,29).
What are the key properties of 2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide?
2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide has a molecular weight of 527.79 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 59451437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).