[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate

C19H22N4O9S — CID 24823478

IUPAC[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIInChI=1S/C19H22N4O9S/c1-10(24)30-16-9-29-19(18(32-12(3)26)17(16)31-11(2)25)23-8-15(21-22-23)13-4-6-14(7-5-13)33(20,27)28/h4-8,16-19H,9H2,1-3H3,(H2,20,27,28)/t16-,17-,18+,19+/m1/s1
InChIKeySXRGZCHYBPJYFT-YRXWBPOGSA-N
MW482.47 g/mol
LogP-0.08
Rot. Bonds6

About [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate

[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate (PubChem CID 24823478) has the molecular formula C19H22N4O9S and a molecular weight of 482.47 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate
PubChem CID24823478
Molecular FormulaC19H22N4O9S
Molecular Weight482.47 g/mol
Exact Mass482.11
IUPAC Name[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIInChI=1S/C19H22N4O9S/c1-10(24)30-16-9-29-19(18(32-12(3)26)17(16)31-11(2)25)23-8-15(21-22-23)13-4-6-14(7-5-13)33(20,27)28/h4-8,16-19H,9H2,1-3H3,(H2,20,27,28)/t16-,17-,18+,19+/m1/s1
InChIKeySXRGZCHYBPJYFT-YRXWBPOGSA-N
XLogP-0.08
TPSA179.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate (CID 24823478) is [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate?
The InChIKey is SXRGZCHYBPJYFT-YRXWBPOGSA-N. The full InChI is InChI=1S/C19H22N4O9S/c1-10(24)30-16-9-29-19(18(32-12(3)26)17(16)31-11(2)25)23-8-15(21-22-23)13-4-6-14(7-5-13)33(20,27)28/h4-8,16-19H,9H2,1-3H3,(H2,20,27,28)/t16-,17-,18+,19+/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate?
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate has a molecular weight of 482.47 g/mol, XLogP of -0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 24823478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).