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

C24H17F6N5O5S — CID 134136518

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C24H17F6N5O5S/c25-23(26,27)22(36,24(28,29)30)16-6-8-19(9-7-16)34(41(39,40)21-4-2-1-3-5-21)15-17-14-33(32-31-17)18-10-12-20(13-11-18)35(37)38/h1-14,36H,15H2
InChIKeyYBQDFKDUAPYQKT-UHFFFAOYSA-N
MW601.49 g/mol
LogP4.88
Rot. Bonds8

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

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide (PubChem CID 134136518) has the molecular formula C24H17F6N5O5S and a molecular weight of 601.49 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-nitrophenyl)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-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide
PubChem CID134136518
Molecular FormulaC24H17F6N5O5S
Molecular Weight601.49 g/mol
Exact Mass601.09
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C24H17F6N5O5S/c25-23(26,27)22(36,24(28,29)30)16-6-8-19(9-7-16)34(41(39,40)21-4-2-1-3-5-21)15-17-14-33(32-31-17)18-10-12-20(13-11-18)35(37)38/h1-14,36H,15H2
InChIKeyYBQDFKDUAPYQKT-UHFFFAOYSA-N
XLogP4.88
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[[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
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-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-nitrophenyl)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-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide (CID 134136518) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide is O=[N+]([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-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is YBQDFKDUAPYQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5O5S/c25-23(26,27)22(36,24(28,29)30)16-6-8-19(9-7-16)34(41(39,40)21-4-2-1-3-5-21)15-17-14-33(32-31-17)18-10-12-20(13-11-18)35(37)38/h1-14,36H,15H2.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 601.49 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-nitrophenyl)triazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 134136518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).