3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide

C21H15F2N5O3S — CID 172636377

IUPAC3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)cc1
InChIInChI=1S/C21H15F2N5O3S/c22-15-8-14(9-16(23)11-15)21(29)25-17-3-1-2-13(10-17)20-12-28(27-26-20)18-4-6-19(7-5-18)32(24,30)31/h1-12H,(H,25,29)(H2,24,30,31)
InChIKeyFDAOOZVLYIQLRZ-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.11
Rot. Bonds5

About 3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide

3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide (PubChem CID 172636377) has the molecular formula C21H15F2N5O3S and a molecular weight of 455.45 g/mol. Its IUPAC name is 3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
PubChem CID172636377
Molecular FormulaC21H15F2N5O3S
Molecular Weight455.45 g/mol
Exact Mass455.09
IUPAC Name3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)cc1
InChIInChI=1S/C21H15F2N5O3S/c22-15-8-14(9-16(23)11-15)21(29)25-17-3-1-2-13(10-17)20-12-28(27-26-20)18-4-6-19(7-5-18)32(24,30)31/h1-12H,(H,25,29)(H2,24,30,31)
InChIKeyFDAOOZVLYIQLRZ-UHFFFAOYSA-N
XLogP3.11
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
The IUPAC name of 3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide (CID 172636377) is 3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide is NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)cc1.
What is the InChIKey of 3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
The InChIKey is FDAOOZVLYIQLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3S/c22-15-8-14(9-16(23)11-15)21(29)25-17-3-1-2-13(10-17)20-12-28(27-26-20)18-4-6-19(7-5-18)32(24,30)31/h1-12H,(H,25,29)(H2,24,30,31).
What are the key properties of 3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide has a molecular weight of 455.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 172636377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).