[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate

C21H28N2O11S2 — CID 46197458

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H28N2O11S2/c1-11(24)30-10-17-18(31-12(2)25)19(32-13(3)26)20(33-14(4)27)21(34-17)35-23-9-15-5-7-16(8-6-15)36(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18-,19+,20-,21+/m1/s1
InChIKeyKQNMOPGQUNRHLO-ADAARDCZSA-N
MW548.59 g/mol
LogP0.15
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate (PubChem CID 46197458) has the molecular formula C21H28N2O11S2 and a molecular weight of 548.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate
PubChem CID46197458
Molecular FormulaC21H28N2O11S2
Molecular Weight548.59 g/mol
Exact Mass548.11
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H28N2O11S2/c1-11(24)30-10-17-18(31-12(2)25)19(32-13(3)26)20(33-14(4)27)21(34-17)35-23-9-15-5-7-16(8-6-15)36(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18-,19+,20-,21+/m1/s1
InChIKeyKQNMOPGQUNRHLO-ADAARDCZSA-N
XLogP0.15
TPSA186.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate (CID 46197458) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is KQNMOPGQUNRHLO-ADAARDCZSA-N. The full InChI is InChI=1S/C21H28N2O11S2/c1-11(24)30-10-17-18(31-12(2)25)19(32-13(3)26)20(33-14(4)27)21(34-17)35-23-9-15-5-7-16(8-6-15)36(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 548.59 g/mol, XLogP of 0.15, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 46197458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).