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

C23H17Cl2FN2O3S — CID 71285944

IUPACN-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(F)cc3C#N)c(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2FN2O3S/c1-2-32(30,31)18-6-3-14(4-7-18)9-22(29)28-17-11-20(24)23(21(25)12-17)19-8-5-16(26)10-15(19)13-27/h3-8,10-12H,2,9H2,1H3,(H,28,29)
InChIKeySUUIYGODKVFFQU-UHFFFAOYSA-N
MW491.37 g/mol
LogP5.65
Rot. Bonds6

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

N-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 71285944) has the molecular formula C23H17Cl2FN2O3S and a molecular weight of 491.37 g/mol. Its IUPAC name is N-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID71285944
Molecular FormulaC23H17Cl2FN2O3S
Molecular Weight491.37 g/mol
Exact Mass490.03
IUPAC NameN-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(F)cc3C#N)c(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2FN2O3S/c1-2-32(30,31)18-6-3-14(4-7-18)9-22(29)28-17-11-20(24)23(21(25)12-17)19-8-5-16(26)10-15(19)13-27/h3-8,10-12H,2,9H2,1H3,(H,28,29)
InChIKeySUUIYGODKVFFQU-UHFFFAOYSA-N
XLogP5.65
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.65
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-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 71285944) is N-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(F)cc3C#N)c(Cl)c2)cc1.
What is the InChIKey of N-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is SUUIYGODKVFFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN2O3S/c1-2-32(30,31)18-6-3-14(4-7-18)9-22(29)28-17-11-20(24)23(21(25)12-17)19-8-5-16(26)10-15(19)13-27/h3-8,10-12H,2,9H2,1H3,(H,28,29).
What are the key properties of N-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3,5-dichloro-4-(2-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 491.37 g/mol, XLogP of 5.65, 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-cyano-4-fluorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 71285944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).