5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide

C22H16F4N2O5S — CID 4169422

IUPAC5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C22H16F4N2O5S/c23-17-7-6-14(34(30,31)27-11-13-5-8-19-20(9-13)33-12-32-19)10-15(17)21(29)28-18-4-2-1-3-16(18)22(24,25)26/h1-10,27H,11-12H2,(H,28,29)
InChIKeyRKDDCTAZDUMRJJ-UHFFFAOYSA-N
MW496.44 g/mol
LogP4.30
Rot. Bonds6

About 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide

5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 4169422) has the molecular formula C22H16F4N2O5S and a molecular weight of 496.44 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
PubChem CID4169422
Molecular FormulaC22H16F4N2O5S
Molecular Weight496.44 g/mol
Exact Mass496.07
IUPAC Name5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C22H16F4N2O5S/c23-17-7-6-14(34(30,31)27-11-13-5-8-19-20(9-13)33-12-32-19)10-15(17)21(29)28-18-4-2-1-3-16(18)22(24,25)26/h1-10,27H,11-12H2,(H,28,29)
InChIKeyRKDDCTAZDUMRJJ-UHFFFAOYSA-N
XLogP4.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[(4-methylphenyl)methylsulfamoyl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4169421
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67976172
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
CID 67975871
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 57404654
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)anilino]acetamide
CID 108998849
5-(benzylsulfamoyl)-N-(2-bromophenyl)-2-fluorobenzamide
CID 4104253
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 57405504
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide (CID 4169422) is 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RKDDCTAZDUMRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O5S/c23-17-7-6-14(34(30,31)27-11-13-5-8-19-20(9-13)33-12-32-19)10-15(17)21(29)28-18-4-2-1-3-16(18)22(24,25)26/h1-10,27H,11-12H2,(H,28,29).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide?
5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 496.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 4169422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).