3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide

C16H22N4O8S — CID 164517206

IUPAC3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide
SMILESCO[C@@H]1O[C@H](Cn2cc(COc3cccc(S(N)(=O)=O)c3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H22N4O8S/c1-26-16-15(23)14(22)13(21)12(28-16)7-20-6-9(18-19-20)8-27-10-3-2-4-11(5-10)29(17,24)25/h2-6,12-16,21-23H,7-8H2,1H3,(H2,17,24,25)/t12-,13-,14+,15-,16-/m1/s1
InChIKeyPXLVITSDFJJJEU-IBEHDNSVSA-N
MW430.44 g/mol
LogP-2.04
Rot. Bonds7

About 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide

3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide (PubChem CID 164517206) has the molecular formula C16H22N4O8S and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide
PubChem CID164517206
Molecular FormulaC16H22N4O8S
Molecular Weight430.44 g/mol
Exact Mass430.12
IUPAC Name3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide
SMILESCO[C@@H]1O[C@H](Cn2cc(COc3cccc(S(N)(=O)=O)c3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H22N4O8S/c1-26-16-15(23)14(22)13(21)12(28-16)7-20-6-9(18-19-20)8-27-10-3-2-4-11(5-10)29(17,24)25/h2-6,12-16,21-23H,7-8H2,1H3,(H2,17,24,25)/t12-,13-,14+,15-,16-/m1/s1
InChIKeyPXLVITSDFJJJEU-IBEHDNSVSA-N
XLogP-2.04
TPSA179.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide with MolForge

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Related Compounds

4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide
CID 11974454
6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol
CID 122682447
4-(6-piperidin-1-ylnaphthalen-2-yl)-2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]pyridine-3-carbonitrile
CID 118384279
5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137072953
[4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine
CID 167874836
(E)-1-cyano-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide
CID 146520217
(3R,4S,5S,6R)-6-[[4-[[3-(azidomethyl)-5-[[1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
CID 101395054
(2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
CID 46885909
(3S,6R)-2-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 155644047
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone
CID 100830210
(2R,3S,4S,5R,6S)-2-[(5-hydroxy-6-methyl-3-pyridinyl)oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 175410648
[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methyl acetate
CID 45379336

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide?
The IUPAC name of 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide (CID 164517206) is 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide.
What is the SMILES notation for 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide?
The canonical SMILES for 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide is CO[C@@H]1O[C@H](Cn2cc(COc3cccc(S(N)(=O)=O)c3)nn2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide?
The InChIKey is PXLVITSDFJJJEU-IBEHDNSVSA-N. The full InChI is InChI=1S/C16H22N4O8S/c1-26-16-15(23)14(22)13(21)12(28-16)7-20-6-9(18-19-20)8-27-10-3-2-4-11(5-10)29(17,24)25/h2-6,12-16,21-23H,7-8H2,1H3,(H2,17,24,25)/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide?
3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide has a molecular weight of 430.44 g/mol, XLogP of -2.04, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide is sourced from PubChem (CID 164517206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).