N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C23H18Cl2N2O3S — CID 71285802

IUPACN-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3C#N)c(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2N2O3S/c1-2-31(29,30)18-9-7-15(8-10-18)11-22(28)27-17-12-20(24)23(21(25)13-17)19-6-4-3-5-16(19)14-26/h3-10,12-13H,2,11H2,1H3,(H,27,28)
InChIKeyHSMRIKYXWHIFAO-UHFFFAOYSA-N
MW473.38 g/mol
LogP5.51
Rot. Bonds6

About N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 71285802) has the molecular formula C23H18Cl2N2O3S and a molecular weight of 473.38 g/mol. Its IUPAC name is N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID71285802
Molecular FormulaC23H18Cl2N2O3S
Molecular Weight473.38 g/mol
Exact Mass472.04
IUPAC NameN-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3C#N)c(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2N2O3S/c1-2-31(29,30)18-9-7-15(8-10-18)11-22(28)27-17-12-20(24)23(21(25)13-17)19-6-4-3-5-16(19)14-26/h3-10,12-13H,2,11H2,1H3,(H,27,28)
InChIKeyHSMRIKYXWHIFAO-UHFFFAOYSA-N
XLogP5.51
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 71285802) is N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3C#N)c(Cl)c2)cc1.
What is the InChIKey of N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is HSMRIKYXWHIFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3S/c1-2-31(29,30)18-9-7-15(8-10-18)11-22(28)27-17-12-20(24)23(21(25)13-17)19-6-4-3-5-16(19)14-26/h3-10,12-13H,2,11H2,1H3,(H,27,28).
What are the key properties of N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 473.38 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-(2-cyanophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 71285802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).