4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide

C20H28N4O12S — CID 24823480

IUPAC4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C20H28N4O12S/c21-37(32,33)9-3-1-8(2-4-9)10-5-24(23-22-10)19-16(30)15(29)18(12(7-26)34-19)36-20-17(31)14(28)13(27)11(6-25)35-20/h1-5,11-20,25-31H,6-7H2,(H2,21,32,33)/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyAVCROWIPQIVITK-OIIXUNCGSA-N
MW548.53 g/mol
LogP-4.61
Rot. Bonds7

About 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide

4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide (PubChem CID 24823480) has the molecular formula C20H28N4O12S and a molecular weight of 548.53 g/mol. Its IUPAC name is 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide
PubChem CID24823480
Molecular FormulaC20H28N4O12S
Molecular Weight548.53 g/mol
Exact Mass548.14
IUPAC Name4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C20H28N4O12S/c21-37(32,33)9-3-1-8(2-4-9)10-5-24(23-22-10)19-16(30)15(29)18(12(7-26)34-19)36-20-17(31)14(28)13(27)11(6-25)35-20/h1-5,11-20,25-31H,6-7H2,(H2,21,32,33)/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyAVCROWIPQIVITK-OIIXUNCGSA-N
XLogP-4.61
TPSA260.17 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 5-4.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide (CID 24823480) is 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1.
What is the InChIKey of 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide?
The InChIKey is AVCROWIPQIVITK-OIIXUNCGSA-N. The full InChI is InChI=1S/C20H28N4O12S/c21-37(32,33)9-3-1-8(2-4-9)10-5-24(23-22-10)19-16(30)15(29)18(12(7-26)34-19)36-20-17(31)14(28)13(27)11(6-25)35-20/h1-5,11-20,25-31H,6-7H2,(H2,21,32,33)/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide?
4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide has a molecular weight of 548.53 g/mol, XLogP of -4.61, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 24823480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).