N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide

C23H20F3NO6S — CID 175987914

IUPACN-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2ccc(OCCc3ccc(OC(F)(F)F)cc3)cc2)ccc1O
InChIInChI=1S/C23H20F3NO6S/c1-34(30,31)21-14-17(6-11-20(21)28)27-22(29)16-4-9-18(10-5-16)32-13-12-15-2-7-19(8-3-15)33-23(24,25)26/h2-11,14,28H,12-13H2,1H3,(H,27,29)
InChIKeyIAOFMXLDRDFIOM-UHFFFAOYSA-N
MW495.48 g/mol
LogP4.57
Rot. Bonds8

About N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide

N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide (PubChem CID 175987914) has the molecular formula C23H20F3NO6S and a molecular weight of 495.48 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide
PubChem CID175987914
Molecular FormulaC23H20F3NO6S
Molecular Weight495.48 g/mol
Exact Mass495.10
IUPAC NameN-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2ccc(OCCc3ccc(OC(F)(F)F)cc3)cc2)ccc1O
InChIInChI=1S/C23H20F3NO6S/c1-34(30,31)21-14-17(6-11-20(21)28)27-22(29)16-4-9-18(10-5-16)32-13-12-15-2-7-19(8-3-15)33-23(24,25)26/h2-11,14,28H,12-13H2,1H3,(H,27,29)
InChIKeyIAOFMXLDRDFIOM-UHFFFAOYSA-N
XLogP4.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide
CID 175601998
4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide
CID 175601981
N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide
CID 175601799
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-(trifluoromethoxy)benzamide
CID 4280881
N-(4-hydroxy-3-methylsulfonylphenyl)-4-(piperazin-1-ylmethyl)benzamide
CID 175602078
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 5134597
4-(phenoxymethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7957132
4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2526024
4-methylsulfonyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 47043794
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide (CID 175987914) is N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide is CS(=O)(=O)c1cc(NC(=O)c2ccc(OCCc3ccc(OC(F)(F)F)cc3)cc2)ccc1O.
What is the InChIKey of N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide?
The InChIKey is IAOFMXLDRDFIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO6S/c1-34(30,31)21-14-17(6-11-20(21)28)27-22(29)16-4-9-18(10-5-16)32-13-12-15-2-7-19(8-3-15)33-23(24,25)26/h2-11,14,28H,12-13H2,1H3,(H,27,29).
What are the key properties of N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide?
N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide has a molecular weight of 495.48 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide is sourced from PubChem (CID 175987914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).