[3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate

C26H31N3O5S — CID 162524848

IUPAC[3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccc(OC4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)cc1
InChIInChI=1S/C26H31N3O5S/c1-17-6-9-20(10-7-17)35(31,32)34-18-8-11-21(23(30)14-18)22-12-13-24(28-27-22)33-19-15-25(2,3)29-26(4,5)16-19/h6-14,19,29-30H,15-16H2,1-5H3
InChIKeyNXFNJTJDYMSWCT-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.61
Rot. Bonds6

About [3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate

[3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 162524848) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is [3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID162524848
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name[3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccc(OC4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)cc1
InChIInChI=1S/C26H31N3O5S/c1-17-6-9-20(10-7-17)35(31,32)34-18-8-11-21(23(30)14-18)22-12-13-24(28-27-22)33-19-15-25(2,3)29-26(4,5)16-19/h6-14,19,29-30H,15-16H2,1-5H3
InChIKeyNXFNJTJDYMSWCT-UHFFFAOYSA-N
XLogP4.61
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate (CID 162524848) is [3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccc(OC4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)cc1.
What is the InChIKey of [3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NXFNJTJDYMSWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-17-6-9-20(10-7-17)35(31,32)34-18-8-11-21(23(30)14-18)22-12-13-24(28-27-22)33-19-15-25(2,3)29-26(4,5)16-19/h6-14,19,29-30H,15-16H2,1-5H3.
What are the key properties of [3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate?
[3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 497.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 162524848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).