N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide

C18H20FNO6S — CID 123188805

IUPACN-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)c2ccc(CO)c(O)c2)cc1
InChIInChI=1S/C18H20FNO6S/c1-27(25,26)14-6-4-11(5-7-14)17(23)15(9-19)20-18(24)12-2-3-13(10-21)16(22)8-12/h2-8,15,17,21-23H,9-10H2,1H3,(H,20,24)
InChIKeyFIUQSJFHSCUBLU-UHFFFAOYSA-N
MW397.42 g/mol
LogP1.09
Rot. Bonds7

About N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide

N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide (PubChem CID 123188805) has the molecular formula C18H20FNO6S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide.

Molecular Properties

Compound NameN-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide
PubChem CID123188805
Molecular FormulaC18H20FNO6S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC NameN-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)c2ccc(CO)c(O)c2)cc1
InChIInChI=1S/C18H20FNO6S/c1-27(25,26)14-6-4-11(5-7-14)17(23)15(9-19)20-18(24)12-2-3-13(10-21)16(22)8-12/h2-8,15,17,21-23H,9-10H2,1H3,(H,20,24)
InChIKeyFIUQSJFHSCUBLU-UHFFFAOYSA-N
XLogP1.09
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706
3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide
CID 123233229
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide
CID 19422981
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-(3-hydroxy-4-pentanoylphenyl)acetamide
CID 123692932
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-propan-2-yloxypropanamide
CID 19857342
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide
CID 123867459
(2S)-2-fluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-sulfamoylphenyl)propan-2-yl]propanamide
CID 25155085
N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-methylsulfonylbenzamide
CID 75430606
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
3-(dimethylsulfamoyl)-4-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 55792937
(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
CID 162082008

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide?
The IUPAC name of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide (CID 123188805) is N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide.
What is the SMILES notation for N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide?
The canonical SMILES for N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide is CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)c2ccc(CO)c(O)c2)cc1.
What is the InChIKey of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide?
The InChIKey is FIUQSJFHSCUBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO6S/c1-27(25,26)14-6-4-11(5-7-14)17(23)15(9-19)20-18(24)12-2-3-13(10-21)16(22)8-12/h2-8,15,17,21-23H,9-10H2,1H3,(H,20,24).
What are the key properties of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide?
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide has a molecular weight of 397.42 g/mol, XLogP of 1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide is sourced from PubChem (CID 123188805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).