[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate

C20H26N2O11S — CID 90478687

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H26N2O11S/c1-10(23)29-9-16-17(30-11(2)24)18(31-12(3)25)19(32-13(4)26)20(33-16)22-14-5-7-15(8-6-14)34(21,27)28/h5-8,16-20,22H,9H2,1-4H3,(H2,21,27,28)/t16-,17-,18+,19-,20-/m1/s1
InChIKeyWDIKLYNIKGKLIA-OUUBHVDSSA-N
MW502.50 g/mol
LogP-0.17
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate (PubChem CID 90478687) has the molecular formula C20H26N2O11S and a molecular weight of 502.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate
PubChem CID90478687
Molecular FormulaC20H26N2O11S
Molecular Weight502.50 g/mol
Exact Mass502.13
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H26N2O11S/c1-10(23)29-9-16-17(30-11(2)24)18(31-12(3)25)19(32-13(4)26)20(33-16)22-14-5-7-15(8-6-14)34(21,27)28/h5-8,16-20,22H,9H2,1-4H3,(H2,21,27,28)/t16-,17-,18+,19-,20-/m1/s1
InChIKeyWDIKLYNIKGKLIA-OUUBHVDSSA-N
XLogP-0.17
TPSA186.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

N4-beta-D-Glucosylsulfanilamide
CID 16122563
4-(3,4,5-Trihydroxy-tetrahydro-pyran-2-ylamino)-benzenesulfonamide
CID 292594
4-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylamino)-benzenesulfonamide
CID 23424116
4-(3,4,5-Trihydroxy-6-methyl-tetrahydro-pyran-2-ylamino)-benzenesulfonamide
CID 23424154
4-((2R,3S,4R,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-ylamino)benzenesulfonamide
CID 10267015
4-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-ylamino)benzenesulfonamide
CID 11220854
4-((2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-ylamino)benzenesulfonamide
CID 44632018
4-((2R,3R,4R,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-ylamino)benzenesulfonamide
CID 46830113
4-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-ylamino)benzenesulfonamide
CID 46830114
4-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-ylamino)benzenesulfonamide
CID 46884922
4-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-ylamino)benzenesulfonamide
CID 46884953
4-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-ylamino)benzenesulfonamide
CID 46884954

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate (CID 90478687) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Nc2ccc(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,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate?
The InChIKey is WDIKLYNIKGKLIA-OUUBHVDSSA-N. The full InChI is InChI=1S/C20H26N2O11S/c1-10(23)29-9-16-17(30-11(2)24)18(31-12(3)25)19(32-13(4)26)20(33-16)22-14-5-7-15(8-6-14)34(21,27)28/h5-8,16-20,22H,9H2,1-4H3,(H2,21,27,28)/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate has a molecular weight of 502.50 g/mol, XLogP of -0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-sulfamoylanilino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 90478687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).