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

C26H20F6N4O4S — CID 134133908

IUPACN-[[1-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C26H20F6N4O4S/c1-17(37)18-7-11-21(12-8-18)35-15-20(33-34-35)16-36(41(39,40)23-5-3-2-4-6-23)22-13-9-19(10-14-22)24(38,25(27,28)29)26(30,31)32/h2-15,38H,16H2,1H3
InChIKeyMBFNOHXRDYNCFL-UHFFFAOYSA-N
MW598.53 g/mol
LogP5.18
Rot. Bonds8

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

N-[[1-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 134133908) has the molecular formula C26H20F6N4O4S and a molecular weight of 598.53 g/mol. Its IUPAC name is N-[[1-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID134133908
Molecular FormulaC26H20F6N4O4S
Molecular Weight598.53 g/mol
Exact Mass598.11
IUPAC NameN-[[1-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C26H20F6N4O4S/c1-17(37)18-7-11-21(12-8-18)35-15-20(33-34-35)16-36(41(39,40)23-5-3-2-4-6-23)22-13-9-19(10-14-22)24(38,25(27,28)29)26(30,31)32/h2-15,38H,16H2,1H3
InChIKeyMBFNOHXRDYNCFL-UHFFFAOYSA-N
XLogP5.18
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-acetylphenyl)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-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 134133908) is N-[[1-(4-acetylphenyl)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-(4-acetylphenyl)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-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is CC(=O)c1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1.
What is the InChIKey of N-[[1-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is MBFNOHXRDYNCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O4S/c1-17(37)18-7-11-21(12-8-18)35-15-20(33-34-35)16-36(41(39,40)23-5-3-2-4-6-23)22-13-9-19(10-14-22)24(38,25(27,28)29)26(30,31)32/h2-15,38H,16H2,1H3.
What are the key properties of N-[[1-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
N-[[1-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 598.53 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-acetylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 134133908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).