4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide

C12H18N2O8S — CID 93286347

IUPAC4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@]2(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H18N2O8S/c13-23(20,21)7-3-1-6(2-4-7)14-12(19)11(18)10(17)9(16)8(5-15)22-12/h1-4,8-11,14-19H,5H2,(H2,13,20,21)/t8-,9+,10+,11+,12+/m0/s1
InChIKeyGBKRMXPMCRWBET-VSSNEEPJSA-N
MW350.35 g/mol
LogP-3.13
Rot. Bonds4

About 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide

4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide (PubChem CID 93286347) has the molecular formula C12H18N2O8S and a molecular weight of 350.35 g/mol. Its IUPAC name is 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
PubChem CID93286347
Molecular FormulaC12H18N2O8S
Molecular Weight350.35 g/mol
Exact Mass350.08
IUPAC Name4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@]2(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H18N2O8S/c13-23(20,21)7-3-1-6(2-4-7)14-12(19)11(18)10(17)9(16)8(5-15)22-12/h1-4,8-11,14-19H,5H2,(H2,13,20,21)/t8-,9+,10+,11+,12+/m0/s1
InChIKeyGBKRMXPMCRWBET-VSSNEEPJSA-N
XLogP-3.13
TPSA182.57 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.35
LogP ≤ 5-3.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide (CID 93286347) is 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N[C@]2(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide?
The InChIKey is GBKRMXPMCRWBET-VSSNEEPJSA-N. The full InChI is InChI=1S/C12H18N2O8S/c13-23(20,21)7-3-1-6(2-4-7)14-12(19)11(18)10(17)9(16)8(5-15)22-12/h1-4,8-11,14-19H,5H2,(H2,13,20,21)/t8-,9+,10+,11+,12+/m0/s1.
What are the key properties of 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide?
4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide has a molecular weight of 350.35 g/mol, XLogP of -3.13, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 93286347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).