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

C25H20F6N4O3S — CID 134135864

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C25H20F6N4O3S/c1-17-7-11-20(12-8-17)34-15-19(32-33-34)16-35(39(37,38)22-5-3-2-4-6-22)21-13-9-18(10-14-21)23(36,24(26,27)28)25(29,30)31/h2-15,36H,16H2,1H3
InChIKeyPRKNJLSMVKFJFH-UHFFFAOYSA-N
MW570.52 g/mol
LogP5.28
Rot. Bonds7

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

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide (PubChem CID 134135864) has the molecular formula C25H20F6N4O3S and a molecular weight of 570.52 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)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-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide
PubChem CID134135864
Molecular FormulaC25H20F6N4O3S
Molecular Weight570.52 g/mol
Exact Mass570.12
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C25H20F6N4O3S/c1-17-7-11-20(12-8-17)34-15-19(32-33-34)16-35(39(37,38)22-5-3-2-4-6-22)21-13-9-18(10-14-21)23(36,24(26,27)28)25(29,30)31/h2-15,36H,16H2,1H3
InChIKeyPRKNJLSMVKFJFH-UHFFFAOYSA-N
XLogP5.28
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 55.28
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-(4-methylphenyl)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-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide (CID 134135864) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)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-methylphenyl)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-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide is Cc1ccc(-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-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is PRKNJLSMVKFJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N4O3S/c1-17-7-11-20(12-8-17)34-15-19(32-33-34)16-35(39(37,38)22-5-3-2-4-6-22)21-13-9-18(10-14-21)23(36,24(26,27)28)25(29,30)31/h2-15,36H,16H2,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 570.52 g/mol, XLogP of 5.28, 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-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 134135864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).