N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide

C24H19FN2O5S — CID 175601979

IUPACN-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2ccc(COc3ccc4cnccc4c3)cc2)c(F)cc1O
InChIInChI=1S/C24H19FN2O5S/c1-33(30,31)23-12-21(20(25)11-22(23)28)27-24(29)16-4-2-15(3-5-16)14-32-19-7-6-18-13-26-9-8-17(18)10-19/h2-13,28H,14H2,1H3,(H,27,29)
InChIKeyYDZNEVBHQPNDQJ-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.31
Rot. Bonds6

About N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide

N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide (PubChem CID 175601979) has the molecular formula C24H19FN2O5S and a molecular weight of 466.49 g/mol. Its IUPAC name is N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide.

Molecular Properties

Compound NameN-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide
PubChem CID175601979
Molecular FormulaC24H19FN2O5S
Molecular Weight466.49 g/mol
Exact Mass466.10
IUPAC NameN-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2ccc(COc3ccc4cnccc4c3)cc2)c(F)cc1O
InChIInChI=1S/C24H19FN2O5S/c1-33(30,31)23-12-21(20(25)11-22(23)28)27-24(29)16-4-2-15(3-5-16)14-32-19-7-6-18-13-26-9-8-17(18)10-19/h2-13,28H,14H2,1H3,(H,27,29)
InChIKeyYDZNEVBHQPNDQJ-UHFFFAOYSA-N
XLogP4.31
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.31
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

4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide
CID 175601981
N-(2-fluoro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39676400
N-(2-hydroxyphenyl)-4-(pyridin-4-ylmethoxy)benzamide
CID 34954288
N-(2-fluorophenyl)isoquinoline-6-carboxamide
CID 110485150
methyl isoquinoline-6-carboxylate;sulfuric acid
CID 75485670
4-[(4-tert-butylphenoxy)methyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 7961623
actinium;[2-[[3-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]phenyl]sulfonylazanide
CID 59057416
methyl 4-[[4-[(4-fluorophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342220
N-(4-methoxyphenyl)isoquinoline-6-carboxamide
CID 110485186
N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide
CID 175987914
N-hydroxy-4-[[3-[(4-methoxybenzoyl)amino]phenoxy]methyl]benzamide
CID 153407823
4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide
CID 107594820

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide?
The IUPAC name of N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide (CID 175601979) is N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide.
What is the SMILES notation for N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide?
The canonical SMILES for N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide is CS(=O)(=O)c1cc(NC(=O)c2ccc(COc3ccc4cnccc4c3)cc2)c(F)cc1O.
What is the InChIKey of N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide?
The InChIKey is YDZNEVBHQPNDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O5S/c1-33(30,31)23-12-21(20(25)11-22(23)28)27-24(29)16-4-2-15(3-5-16)14-32-19-7-6-18-13-26-9-8-17(18)10-19/h2-13,28H,14H2,1H3,(H,27,29).
What are the key properties of N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide?
N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide has a molecular weight of 466.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide is sourced from PubChem (CID 175601979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).