2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide

C21H16F4N2O5S — CID 121369825

IUPAC2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2c(Oc3ccc(CO)c(F)c3)cccc2C(F)(F)F)c1
InChIInChI=1S/C21H16F4N2O5S/c22-17-10-14(8-7-12(17)11-28)32-18-6-2-5-16(21(23,24)25)19(18)20(29)27-13-3-1-4-15(9-13)33(26,30)31/h1-10,28H,11H2,(H,27,29)(H2,26,30,31)
InChIKeyCCOBLQWTRNKMMM-UHFFFAOYSA-N
MW484.43 g/mol
LogP4.03
Rot. Bonds6

About 2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide

2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide (PubChem CID 121369825) has the molecular formula C21H16F4N2O5S and a molecular weight of 484.43 g/mol. Its IUPAC name is 2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide
PubChem CID121369825
Molecular FormulaC21H16F4N2O5S
Molecular Weight484.43 g/mol
Exact Mass484.07
IUPAC Name2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2c(Oc3ccc(CO)c(F)c3)cccc2C(F)(F)F)c1
InChIInChI=1S/C21H16F4N2O5S/c22-17-10-14(8-7-12(17)11-28)32-18-6-2-5-16(21(23,24)25)19(18)20(29)27-13-3-1-4-15(9-13)33(26,30)31/h1-10,28H,11H2,(H,27,29)(H2,26,30,31)
InChIKeyCCOBLQWTRNKMMM-UHFFFAOYSA-N
XLogP4.03
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluoro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide
CID 90466612
2-(3-fluoro-2-methylphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide
CID 90466610
2-fluoro-N-(3-sulfamoylphenyl)-3,4-bis(trifluoromethyl)benzamide
CID 174965903
2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide
CID 121369794
2,4-dichloro-6-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)benzamide
CID 90467489
2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
CID 90467902
3-(4-fluoro-2-hydroxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198832
N-(3-sulfamoylphenyl)thiophene-2-carboxamide
CID 2812289
3-amino-4-fluoro-N-(3-sulfamoylphenyl)benzamide
CID 43436961
molecular hydrogen;3-phenoxy-N-(3-sulfamoylphenyl)benzamide
CID 158388567
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
4-hydrazinyl-N-(3-sulfamoylphenyl)benzamide
CID 62237100

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide (CID 121369825) is 2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide is NS(=O)(=O)c1cccc(NC(=O)c2c(Oc3ccc(CO)c(F)c3)cccc2C(F)(F)F)c1.
What is the InChIKey of 2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide?
The InChIKey is CCOBLQWTRNKMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O5S/c22-17-10-14(8-7-12(17)11-28)32-18-6-2-5-16(21(23,24)25)19(18)20(29)27-13-3-1-4-15(9-13)33(26,30)31/h1-10,28H,11H2,(H,27,29)(H2,26,30,31).
What are the key properties of 2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide?
2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide has a molecular weight of 484.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 121369825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).