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

C22H15Cl2FN2O4S — CID 59451473

IUPACN-[[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)cc1
InChIInChI=1S/C22H15Cl2FN2O4S/c1-32(29,30)18-5-2-14(3-6-18)22(28)27-12-15-4-7-19(24)21(20(15)25)31-17-9-13(11-26)8-16(23)10-17/h2-10H,12H2,1H3,(H,27,28)
InChIKeyPPYAQRCTJBMAPX-UHFFFAOYSA-N
MW493.34 g/mol
LogP5.13
Rot. Bonds6

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

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide (PubChem CID 59451473) has the molecular formula C22H15Cl2FN2O4S and a molecular weight of 493.34 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide
PubChem CID59451473
Molecular FormulaC22H15Cl2FN2O4S
Molecular Weight493.34 g/mol
Exact Mass492.01
IUPAC NameN-[[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)cc1
InChIInChI=1S/C22H15Cl2FN2O4S/c1-32(29,30)18-5-2-14(3-6-18)22(28)27-12-15-4-7-19(24)21(20(15)25)31-17-9-13(11-26)8-16(23)10-17/h2-10H,12H2,1H3,(H,27,28)
InChIKeyPPYAQRCTJBMAPX-UHFFFAOYSA-N
XLogP5.13
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide (CID 59451473) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide?
The canonical SMILES for 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)cc1.
What is the InChIKey of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide?
The InChIKey is PPYAQRCTJBMAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O4S/c1-32(29,30)18-5-2-14(3-6-18)22(28)27-12-15-4-7-19(24)21(20(15)25)31-17-9-13(11-26)8-16(23)10-17/h2-10H,12H2,1H3,(H,27,28).
What are the key properties of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide?
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide has a molecular weight of 493.34 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 59451473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).