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

C24H18F6N4O3S — CID 134151574

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cn(-c2ccccc2)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H18F6N4O3S/c25-23(26,27)22(35,24(28,29)30)17-11-13-20(14-12-17)34(38(36,37)21-9-5-2-6-10-21)16-18-15-33(32-31-18)19-7-3-1-4-8-19/h1-15,35H,16H2
InChIKeyIJEDKQOVQSTAHN-UHFFFAOYSA-N
MW556.49 g/mol
LogP4.97
Rot. Bonds7

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

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide (PubChem CID 134151574) has the molecular formula C24H18F6N4O3S and a molecular weight of 556.49 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide
PubChem CID134151574
Molecular FormulaC24H18F6N4O3S
Molecular Weight556.49 g/mol
Exact Mass556.10
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cn(-c2ccccc2)nn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H18F6N4O3S/c25-23(26,27)22(35,24(28,29)30)17-11-13-20(14-12-17)34(38(36,37)21-9-5-2-6-10-21)16-18-15-33(32-31-18)19-7-3-1-4-8-19/h1-15,35H,16H2
InChIKeyIJEDKQOVQSTAHN-UHFFFAOYSA-N
XLogP4.97
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-phenyltriazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide (CID 134151574) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-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-phenyltriazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1cn(-c2ccccc2)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-phenyltriazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is IJEDKQOVQSTAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4O3S/c25-23(26,27)22(35,24(28,29)30)17-11-13-20(14-12-17)34(38(36,37)21-9-5-2-6-10-21)16-18-15-33(32-31-18)19-7-3-1-4-8-19/h1-15,35H,16H2.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 556.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenyltriazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 134151574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).