(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide

C13H20N2O9S2 — CID 46197791

IUPAC(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H20N2O9S2/c14-25(20,21)8-3-1-7(2-4-8)5-15-26(22,23)13-12(19)11(18)10(17)9(6-16)24-13/h1-4,9-13,15-19H,5-6H2,(H2,14,20,21)/t9-,10-,11+,12-,13+/m1/s1
InChIKeyGQMYXUSHBXLGED-LBELIVKGSA-N
MW412.44 g/mol
LogP-3.45
Rot. Bonds6

About (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide (PubChem CID 46197791) has the molecular formula C13H20N2O9S2 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide
PubChem CID46197791
Molecular FormulaC13H20N2O9S2
Molecular Weight412.44 g/mol
Exact Mass412.06
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H20N2O9S2/c14-25(20,21)8-3-1-7(2-4-8)5-15-26(22,23)13-12(19)11(18)10(17)9(6-16)24-13/h1-4,9-13,15-19H,5-6H2,(H2,14,20,21)/t9-,10-,11+,12-,13+/m1/s1
InChIKeyGQMYXUSHBXLGED-LBELIVKGSA-N
XLogP-3.45
TPSA196.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 5-3.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide?
The IUPAC name of (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide (CID 46197791) is (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide.
What is the SMILES notation for (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide?
The canonical SMILES for (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide is NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide?
The InChIKey is GQMYXUSHBXLGED-LBELIVKGSA-N. The full InChI is InChI=1S/C13H20N2O9S2/c14-25(20,21)8-3-1-7(2-4-8)5-15-26(22,23)13-12(19)11(18)10(17)9(6-16)24-13/h1-4,9-13,15-19H,5-6H2,(H2,14,20,21)/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide?
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide has a molecular weight of 412.44 g/mol, XLogP of -3.45, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-[(4-sulfamoylphenyl)methyl]oxane-2-sulfonamide is sourced from PubChem (CID 46197791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).