4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid

C19H20N4O6S — CID 87732056

IUPAC4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H]2CO[C@@](Cn3cncn3)(c3cccc[n+]3[O-])O2)c1
InChIInChI=1S/C19H20N4O6S/c1-14-5-6-17(30(25,26)27)15(8-14)9-16-10-28-19(29-16,11-22-13-20-12-21-22)18-4-2-3-7-23(18)24/h2-8,12-13,16H,9-11H2,1H3,(H,25,26,27)/t16-,19-/m1/s1
InChIKeyPFZVOYFRLGHXOV-VQIMIIECSA-N
MW432.46 g/mol
LogP0.98
Rot. Bonds6

About 4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid

4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid (PubChem CID 87732056) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
PubChem CID87732056
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H]2CO[C@@](Cn3cncn3)(c3cccc[n+]3[O-])O2)c1
InChIInChI=1S/C19H20N4O6S/c1-14-5-6-17(30(25,26)27)15(8-14)9-16-10-28-19(29-16,11-22-13-20-12-21-22)18-4-2-3-7-23(18)24/h2-8,12-13,16H,9-11H2,1H3,(H,25,26,27)/t16-,19-/m1/s1
InChIKeyPFZVOYFRLGHXOV-VQIMIIECSA-N
XLogP0.98
TPSA130.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 58894035
[2-Pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72455665
[(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 87481049
[(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 87482314
[(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 87482419
4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
CID 87731449
4-methyl-2-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
CID 87731666
4-Methyl-2-[[2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
CID 90891437
[2-Pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 91468284

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid (CID 87732056) is 4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C[C@@H]2CO[C@@](Cn3cncn3)(c3cccc[n+]3[O-])O2)c1.
What is the InChIKey of 4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
The InChIKey is PFZVOYFRLGHXOV-VQIMIIECSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-14-5-6-17(30(25,26)27)15(8-14)9-16-10-28-19(29-16,11-22-13-20-12-21-22)18-4-2-3-7-23(18)24/h2-8,12-13,16H,9-11H2,1H3,(H,25,26,27)/t16-,19-/m1/s1.
What are the key properties of 4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid has a molecular weight of 432.46 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 87732056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).