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

C24H16F8N4O3S — CID 134157697

IUPACN-[[1-(2,4-difluorophenyl)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(-c2ccc(F)cc2F)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H16F8N4O3S/c25-16-8-11-21(20(26)12-16)35-13-17(33-34-35)14-36(40(38,39)19-4-2-1-3-5-19)18-9-6-15(7-10-18)22(37,23(27,28)29)24(30,31)32/h1-13,37H,14H2
InChIKeyHGHLYQUMABAKMT-UHFFFAOYSA-N
MW592.47 g/mol
LogP5.25
Rot. Bonds7

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

N-[[1-(2,4-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 134157697) has the molecular formula C24H16F8N4O3S and a molecular weight of 592.47 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID134157697
Molecular FormulaC24H16F8N4O3S
Molecular Weight592.47 g/mol
Exact Mass592.08
IUPAC NameN-[[1-(2,4-difluorophenyl)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(-c2ccc(F)cc2F)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H16F8N4O3S/c25-16-8-11-21(20(26)12-16)35-13-17(33-34-35)14-36(40(38,39)19-4-2-1-3-5-19)18-9-6-15(7-10-18)22(37,23(27,28)29)24(30,31)32/h1-13,37H,14H2
InChIKeyHGHLYQUMABAKMT-UHFFFAOYSA-N
XLogP5.25
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 134157697) is N-[[1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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(-c2ccc(F)cc2F)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is HGHLYQUMABAKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F8N4O3S/c25-16-8-11-21(20(26)12-16)35-13-17(33-34-35)14-36(40(38,39)19-4-2-1-3-5-19)18-9-6-15(7-10-18)22(37,23(27,28)29)24(30,31)32/h1-13,37H,14H2.
What are the key properties of N-[[1-(2,4-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
N-[[1-(2,4-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 592.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 134157697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).