N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

C26H22F6N4O3S — CID 134148959

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

About N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 134148959) has the molecular formula C26H22F6N4O3S and a molecular weight of 584.54 g/mol. Its IUPAC name is N-[[1-(2,5-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-(2,5-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID134148959
Molecular FormulaC26H22F6N4O3S
Molecular Weight584.54 g/mol
Exact Mass584.13
IUPAC NameN-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(C)c(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)c1
InChIInChI=1S/C26H22F6N4O3S/c1-17-8-9-18(2)23(14-17)35-15-20(33-34-35)16-36(40(38,39)22-6-4-3-5-7-22)21-12-10-19(11-13-21)24(37,25(27,28)29)26(30,31)32/h3-15,37H,16H2,1-2H3
InChIKeyRYKGRZSZTFYQBI-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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-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-(2,5-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 134148959) is N-[[1-(2,5-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-(2,5-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-(2,5-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is Cc1ccc(C)c(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)c1.
What is the InChIKey of N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is RYKGRZSZTFYQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O3S/c1-17-8-9-18(2)23(14-17)35-15-20(33-34-35)16-36(40(38,39)22-6-4-3-5-7-22)21-12-10-19(11-13-21)24(37,25(27,28)29)26(30,31)32/h3-15,37H,16H2,1-2H3.
What are the key properties of N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
N-[[1-(2,5-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-(2,5-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 134148959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).