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

C14H18N4O7S — CID 24823632

IUPAC4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C14H18N4O7S/c15-26(23,24)8-3-1-7(2-4-8)9-5-18(17-16-9)14-13(22)12(21)11(20)10(6-19)25-14/h1-5,10-14,19-22H,6H2,(H2,15,23,24)/t10-,11-,12+,13+,14+/m1/s1
InChIKeyOHQURRXQRSULTO-DGTMBMJNSA-N
MW386.39 g/mol
LogP-2.44
Rot. Bonds4

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

4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide (PubChem CID 24823632) has the molecular formula C14H18N4O7S and a molecular weight of 386.39 g/mol. Its IUPAC name is 4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide
PubChem CID24823632
Molecular FormulaC14H18N4O7S
Molecular Weight386.39 g/mol
Exact Mass386.09
IUPAC Name4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C14H18N4O7S/c15-26(23,24)8-3-1-7(2-4-8)9-5-18(17-16-9)14-13(22)12(21)11(20)10(6-19)25-14/h1-5,10-14,19-22H,6H2,(H2,15,23,24)/t10-,11-,12+,13+,14+/m1/s1
InChIKeyOHQURRXQRSULTO-DGTMBMJNSA-N
XLogP-2.44
TPSA181.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide (CID 24823632) is 4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of 4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide?
The InChIKey is OHQURRXQRSULTO-DGTMBMJNSA-N. The full InChI is InChI=1S/C14H18N4O7S/c15-26(23,24)8-3-1-7(2-4-8)9-5-18(17-16-9)14-13(22)12(21)11(20)10(6-19)25-14/h1-5,10-14,19-22H,6H2,(H2,15,23,24)/t10-,11-,12+,13+,14+/m1/s1.
What are the key properties of 4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide?
4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide has a molecular weight of 386.39 g/mol, XLogP of -2.44, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 24823632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).