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

C23H19F4NO7S2 — CID 175601998

IUPAC3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)CCc3ccc(OC(F)(F)F)cc3)c(F)c2)ccc1O
InChIInChI=1S/C23H19F4NO7S2/c1-36(31,32)21-13-16(5-8-19(21)29)28-22(30)15-4-9-20(18(24)12-15)37(33,34)11-10-14-2-6-17(7-3-14)35-23(25,26)27/h2-9,12-13,29H,10-11H2,1H3,(H,28,30)
InChIKeyPFLOGUCAPSNJLJ-UHFFFAOYSA-N
MW561.53 g/mol
LogP4.10
Rot. Bonds8

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

3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide (PubChem CID 175601998) has the molecular formula C23H19F4NO7S2 and a molecular weight of 561.53 g/mol. Its IUPAC name is 3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide
PubChem CID175601998
Molecular FormulaC23H19F4NO7S2
Molecular Weight561.53 g/mol
Exact Mass561.05
IUPAC Name3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)CCc3ccc(OC(F)(F)F)cc3)c(F)c2)ccc1O
InChIInChI=1S/C23H19F4NO7S2/c1-36(31,32)21-13-16(5-8-19(21)29)28-22(30)15-4-9-20(18(24)12-15)37(33,34)11-10-14-2-6-17(7-3-14)35-23(25,26)27/h2-9,12-13,29H,10-11H2,1H3,(H,28,30)
InChIKeyPFLOGUCAPSNJLJ-UHFFFAOYSA-N
XLogP4.10
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide
CID 175987914
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-chloro-3-(dimethylsulfamoyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 5134597
4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2526024
4-methylsulfonyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 47043794
N-(4-hydroxy-3-methylsulfonylphenyl)-4-(piperazin-1-ylmethyl)benzamide
CID 175602078
4-ethyl-N-(3-fluoro-4-hydroxyphenyl)benzamide
CID 64780111
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
3,4-difluoro-N-[4-[(4-methoxyphenyl)methylamino]phenyl]benzamide
CID 112982736

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide?
The IUPAC name of 3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide (CID 175601998) is 3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide.
What is the SMILES notation for 3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide?
The canonical SMILES for 3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide is CS(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)CCc3ccc(OC(F)(F)F)cc3)c(F)c2)ccc1O.
What is the InChIKey of 3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide?
The InChIKey is PFLOGUCAPSNJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4NO7S2/c1-36(31,32)21-13-16(5-8-19(21)29)28-22(30)15-4-9-20(18(24)12-15)37(33,34)11-10-14-2-6-17(7-3-14)35-23(25,26)27/h2-9,12-13,29H,10-11H2,1H3,(H,28,30).
What are the key properties of 3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide?
3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide has a molecular weight of 561.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide is sourced from PubChem (CID 175601998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).