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

C26H22F6N4O3S — CID 134143996

IUPACN-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1C
InChIInChI=1S/C26H22F6N4O3S/c1-17-8-11-22(14-18(17)2)35-15-20(33-34-35)16-36(40(38,39)23-6-4-3-5-7-23)21-12-9-19(10-13-21)24(37,25(27,28)29)26(30,31)32/h3-15,37H,16H2,1-2H3
InChIKeyDIDBGJMJHMGPEQ-UHFFFAOYSA-N
MW584.54 g/mol
LogP5.59
Rot. Bonds7

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

N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 134143996) has the molecular formula C26H22F6N4O3S and a molecular weight of 584.54 g/mol. Its IUPAC name is N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID134143996
Molecular FormulaC26H22F6N4O3S
Molecular Weight584.54 g/mol
Exact Mass584.13
IUPAC NameN-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1C
InChIInChI=1S/C26H22F6N4O3S/c1-17-8-11-22(14-18(17)2)35-15-20(33-34-35)16-36(40(38,39)23-6-4-3-5-7-23)21-12-9-19(10-13-21)24(37,25(27,28)29)26(30,31)32/h3-15,37H,16H2,1-2H3
InChIKeyDIDBGJMJHMGPEQ-UHFFFAOYSA-N
XLogP5.59
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(2,6-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134149508
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
N-(4-acetylphenyl)-N-[[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazol-4-yl]methyl]benzenesulfonamide
CID 134131671
N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134132886
N-[[1-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134133908
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
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide
CID 134135864
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134136363
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide
CID 134136518
N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134148959
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide
CID 134151116
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide
CID 134151574

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 134143996) is N-[[1-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is Cc1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1C.
What is the InChIKey of N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is DIDBGJMJHMGPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O3S/c1-17-8-11-22(14-18(17)2)35-15-20(33-34-35)16-36(40(38,39)23-6-4-3-5-7-23)21-12-9-19(10-13-21)24(37,25(27,28)29)26(30,31)32/h3-15,37H,16H2,1-2H3.
What are the key properties of N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 584.54 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 134143996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).