[(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate

C21H25NO7S — CID 15343427

IUPAC[(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
SMILESCOC[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO7S/c1-14-8-10-16(11-9-14)30(26,27)22-12-18(23)19(24)20(17(22)13-28-2)29-21(25)15-6-4-3-5-7-15/h3-11,17-20,23-24H,12-13H2,1-2H3/t17-,18-,19-,20-/m1/s1
InChIKeyDEBLGHUTBHRFEY-UAFMIMERSA-N
MW435.50 g/mol
LogP0.96
Rot. Bonds6

About [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate

[(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate (PubChem CID 15343427) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
PubChem CID15343427
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name[(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
SMILESCOC[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO7S/c1-14-8-10-16(11-9-14)30(26,27)22-12-18(23)19(24)20(17(22)13-28-2)29-21(25)15-6-4-3-5-7-15/h3-11,17-20,23-24H,12-13H2,1-2H3/t17-,18-,19-,20-/m1/s1
InChIKeyDEBLGHUTBHRFEY-UAFMIMERSA-N
XLogP0.96
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate with MolForge

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Related Compounds

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[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
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methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
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CID 11167059
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[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
CID 101154349
[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 171125899
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate
CID 101196574
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate (CID 15343427) is [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate is COC[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate?
The InChIKey is DEBLGHUTBHRFEY-UAFMIMERSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-14-8-10-16(11-9-14)30(26,27)22-12-18(23)19(24)20(17(22)13-28-2)29-21(25)15-6-4-3-5-7-15/h3-11,17-20,23-24H,12-13H2,1-2H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate?
[(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate has a molecular weight of 435.50 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate is sourced from PubChem (CID 15343427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).