4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide

C13H16N4O6S — CID 24823633

IUPAC4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C13H16N4O6S/c14-24(21,22)8-3-1-7(2-4-8)9-5-17(16-15-9)13-12(20)11(19)10(18)6-23-13/h1-5,10-13,18-20H,6H2,(H2,14,21,22)/t10-,11-,12+,13+/m1/s1
InChIKeyOGCUOHKSMKRIOU-NDBYEHHHSA-N
MW356.36 g/mol
LogP-1.80
Rot. Bonds3

About 4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide

4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide (PubChem CID 24823633) has the molecular formula C13H16N4O6S and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide
PubChem CID24823633
Molecular FormulaC13H16N4O6S
Molecular Weight356.36 g/mol
Exact Mass356.08
IUPAC Name4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C13H16N4O6S/c14-24(21,22)8-3-1-7(2-4-8)9-5-17(16-15-9)13-12(20)11(19)10(18)6-23-13/h1-5,10-13,18-20H,6H2,(H2,14,21,22)/t10-,11-,12+,13+/m1/s1
InChIKeyOGCUOHKSMKRIOU-NDBYEHHHSA-N
XLogP-1.80
TPSA160.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide (CID 24823633) is 4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of 4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide?
The InChIKey is OGCUOHKSMKRIOU-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H16N4O6S/c14-24(21,22)8-3-1-7(2-4-8)9-5-17(16-15-9)13-12(20)11(19)10(18)6-23-13/h1-5,10-13,18-20H,6H2,(H2,14,21,22)/t10-,11-,12+,13+/m1/s1.
What are the key properties of 4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide?
4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide has a molecular weight of 356.36 g/mol, XLogP of -1.80, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 24823633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).