N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

C24H17F7N4O3S — CID 134153722

IUPACN-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cn(-c2ccccc2F)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H17F7N4O3S/c25-20-8-4-5-9-21(20)34-14-17(32-33-34)15-35(39(37,38)19-6-2-1-3-7-19)18-12-10-16(11-13-18)22(36,23(26,27)28)24(29,30)31/h1-14,36H,15H2
InChIKeyKNJKSFNLEHTNPT-UHFFFAOYSA-N
MW574.48 g/mol
LogP5.11
Rot. Bonds7

About N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 134153722) has the molecular formula C24H17F7N4O3S and a molecular weight of 574.48 g/mol. Its IUPAC name is N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID134153722
Molecular FormulaC24H17F7N4O3S
Molecular Weight574.48 g/mol
Exact Mass574.09
IUPAC NameN-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cn(-c2ccccc2F)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H17F7N4O3S/c25-20-8-4-5-9-21(20)34-14-17(32-33-34)15-35(39(37,38)19-6-2-1-3-7-19)18-12-10-16(11-13-18)22(36,23(26,27)28)24(29,30)31/h1-14,36H,15H2
InChIKeyKNJKSFNLEHTNPT-UHFFFAOYSA-N
XLogP5.11
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 134153722) is N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1cn(-c2ccccc2F)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is KNJKSFNLEHTNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7N4O3S/c25-20-8-4-5-9-21(20)34-14-17(32-33-34)15-35(39(37,38)19-6-2-1-3-7-19)18-12-10-16(11-13-18)22(36,23(26,27)28)24(29,30)31/h1-14,36H,15H2.
What are the key properties of N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 574.48 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 134153722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).