3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide

C23H18Cl2F3NO4S — CID 162664857

IUPAC3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2F3NO4S/c1-2-34(31,32)16-9-7-14(8-10-16)13-29-22(30)15-11-18(24)21(19(25)12-15)17-5-3-4-6-20(17)33-23(26,27)28/h3-12H,2,13H2,1H3,(H,29,30)
InChIKeyBYHDBIFEIBAGRS-UHFFFAOYSA-N
MW532.37 g/mol
LogP6.28
Rot. Bonds7

About 3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide

3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 162664857) has the molecular formula C23H18Cl2F3NO4S and a molecular weight of 532.37 g/mol. Its IUPAC name is 3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide
PubChem CID162664857
Molecular FormulaC23H18Cl2F3NO4S
Molecular Weight532.37 g/mol
Exact Mass531.03
IUPAC Name3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2F3NO4S/c1-2-34(31,32)16-9-7-14(8-10-16)13-29-22(30)15-11-18(24)21(19(25)12-15)17-5-3-4-6-20(17)33-23(26,27)28/h3-12H,2,13H2,1H3,(H,29,30)
InChIKeyBYHDBIFEIBAGRS-UHFFFAOYSA-N
XLogP6.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.37
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide (CID 162664857) is 3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is BYHDBIFEIBAGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO4S/c1-2-34(31,32)16-9-7-14(8-10-16)13-29-22(30)15-11-18(24)21(19(25)12-15)17-5-3-4-6-20(17)33-23(26,27)28/h3-12H,2,13H2,1H3,(H,29,30).
What are the key properties of 3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide?
3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 532.37 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(4-ethylsulfonylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 162664857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).