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

C25H17F9N4O4S — CID 134134138

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cn(-c2ccc(OC(F)(F)F)cc2)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H17F9N4O4S/c26-23(27,28)22(39,24(29,30)31)16-6-8-19(9-7-16)38(43(40,41)21-4-2-1-3-5-21)15-17-14-37(36-35-17)18-10-12-20(13-11-18)42-25(32,33)34/h1-14,39H,15H2
InChIKeyYHQGAVKIKQLVAC-UHFFFAOYSA-N
MW640.48 g/mol
LogP5.87
Rot. Bonds8

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

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide (PubChem CID 134134138) has the molecular formula C25H17F9N4O4S and a molecular weight of 640.48 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide
PubChem CID134134138
Molecular FormulaC25H17F9N4O4S
Molecular Weight640.48 g/mol
Exact Mass640.08
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cn(-c2ccc(OC(F)(F)F)cc2)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H17F9N4O4S/c26-23(27,28)22(39,24(29,30)31)16-6-8-19(9-7-16)38(43(40,41)21-4-2-1-3-5-21)15-17-14-37(36-35-17)18-10-12-20(13-11-18)42-25(32,33)34/h1-14,39H,15H2
InChIKeyYHQGAVKIKQLVAC-UHFFFAOYSA-N
XLogP5.87
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide (CID 134134138) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1cn(-c2ccc(OC(F)(F)F)cc2)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is YHQGAVKIKQLVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9N4O4S/c26-23(27,28)22(39,24(29,30)31)16-6-8-19(9-7-16)38(43(40,41)21-4-2-1-3-5-21)15-17-14-37(36-35-17)18-10-12-20(13-11-18)42-25(32,33)34/h1-14,39H,15H2.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 640.48 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 134134138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).