methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate

C21H24N4O11S — CID 24823137

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24N4O11S/c1-10(26)33-16-17(34-11(2)27)19(21(29)32-4)36-20(18(16)35-12(3)28)25-9-15(23-24-25)13-5-7-14(8-6-13)37(22,30)31/h5-9,16-20H,1-4H3,(H2,22,30,31)/t16-,17-,18+,19-,20+/m0/s1
InChIKeyNQMALPHSGCCASJ-UHZRXMQZSA-N
MW540.51 g/mol
LogP-0.54
Rot. Bonds7

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate (PubChem CID 24823137) has the molecular formula C21H24N4O11S and a molecular weight of 540.51 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate
PubChem CID24823137
Molecular FormulaC21H24N4O11S
Molecular Weight540.51 g/mol
Exact Mass540.12
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24N4O11S/c1-10(26)33-16-17(34-11(2)27)19(21(29)32-4)36-20(18(16)35-12(3)28)25-9-15(23-24-25)13-5-7-14(8-6-13)37(22,30)31/h5-9,16-20H,1-4H3,(H2,22,30,31)/t16-,17-,18+,19-,20+/m0/s1
InChIKeyNQMALPHSGCCASJ-UHZRXMQZSA-N
XLogP-0.54
TPSA205.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate (CID 24823137) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate?
The InChIKey is NQMALPHSGCCASJ-UHZRXMQZSA-N. The full InChI is InChI=1S/C21H24N4O11S/c1-10(26)33-16-17(34-11(2)27)19(21(29)32-4)36-20(18(16)35-12(3)28)25-9-15(23-24-25)13-5-7-14(8-6-13)37(22,30)31/h5-9,16-20H,1-4H3,(H2,22,30,31)/t16-,17-,18+,19-,20+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate has a molecular weight of 540.51 g/mol, XLogP of -0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 24823137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).