4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide

C23H21F2N5O2S — CID 59531729

IUPAC4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CNCc3cc(F)cc(F)c3)nc2Cc2ccccc2)cc1
InChIInChI=1S/C23H21F2N5O2S/c24-18-10-17(11-19(25)13-18)14-27-15-22-28-23(12-16-4-2-1-3-5-16)30(29-22)20-6-8-21(9-7-20)33(26,31)32/h1-11,13,27H,12,14-15H2,(H2,26,31,32)
InChIKeyPGZHVJGIZDIJJN-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.07
Rot. Bonds8

About 4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide

4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 59531729) has the molecular formula C23H21F2N5O2S and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID59531729
Molecular FormulaC23H21F2N5O2S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CNCc3cc(F)cc(F)c3)nc2Cc2ccccc2)cc1
InChIInChI=1S/C23H21F2N5O2S/c24-18-10-17(11-19(25)13-18)14-27-15-22-28-23(12-16-4-2-1-3-5-16)30(29-22)20-6-8-21(9-7-20)33(26,31)32/h1-11,13,27H,12,14-15H2,(H2,26,31,32)
InChIKeyPGZHVJGIZDIJJN-UHFFFAOYSA-N
XLogP3.07
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide (CID 59531729) is 4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(CNCc3cc(F)cc(F)c3)nc2Cc2ccccc2)cc1.
What is the InChIKey of 4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is PGZHVJGIZDIJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2S/c24-18-10-17(11-19(25)13-18)14-27-15-22-28-23(12-16-4-2-1-3-5-16)30(29-22)20-6-8-21(9-7-20)33(26,31)32/h1-11,13,27H,12,14-15H2,(H2,26,31,32).
What are the key properties of 4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 469.52 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-3-[[(3,5-difluorophenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59531729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).