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

C15H20N4O9S2 — CID 86579654

IUPAC4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)C3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C15H20N4O9S2/c16-30(26,27)10-3-1-9(2-4-10)19-5-8(17-18-19)7-29(24,25)15-14(23)13(22)12(21)11(6-20)28-15/h1-5,11-15,20-23H,6-7H2,(H2,16,26,27)/t11-,12+,13+,14-,15?/m0/s1
InChIKeyRZPFPVJFFHHVJK-LUNVINKVSA-N
MW464.48 g/mol
LogP-3.37
Rot. Bonds6

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

4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 86579654) has the molecular formula C15H20N4O9S2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide
PubChem CID86579654
Molecular FormulaC15H20N4O9S2
Molecular Weight464.48 g/mol
Exact Mass464.07
IUPAC Name4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)C3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C15H20N4O9S2/c16-30(26,27)10-3-1-9(2-4-10)19-5-8(17-18-19)7-29(24,25)15-14(23)13(22)12(21)11(6-20)28-15/h1-5,11-15,20-23H,6-7H2,(H2,16,26,27)/t11-,12+,13+,14-,15?/m0/s1
InChIKeyRZPFPVJFFHHVJK-LUNVINKVSA-N
XLogP-3.37
TPSA215.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 5-3.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 54758232
3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 126842899
4-sulfamoyl-N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
CID 11974725
4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
CID 11974451
(2S,3R,4R,5R,6S)-2-benzylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122218451
(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153319118
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol
CID 72543874
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol
CID 90354617
4-[4-[2-(dimethylamino)ethyl]triazol-1-yl]benzenesulfonamide
CID 146135406
4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
CID 23424116
4-sulfamoyl-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164625566
4-sulfamoyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164613293

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide (CID 86579654) is 4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)C3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of 4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is RZPFPVJFFHHVJK-LUNVINKVSA-N. The full InChI is InChI=1S/C15H20N4O9S2/c16-30(26,27)10-3-1-9(2-4-10)19-5-8(17-18-19)7-29(24,25)15-14(23)13(22)12(21)11(6-20)28-15/h1-5,11-15,20-23H,6-7H2,(H2,16,26,27)/t11-,12+,13+,14-,15?/m0/s1.
What are the key properties of 4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 464.48 g/mol, XLogP of -3.37, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 86579654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).