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

C12H18N2O7S — CID 46884953

IUPAC4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11+,12-/m1/s1
InChIKeyRMCYKIOWPVOBJX-LDMBFOFVSA-N
MW334.35 g/mol
LogP-2.45
Rot. Bonds4

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

4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide (PubChem CID 46884953) has the molecular formula C12H18N2O7S and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
PubChem CID46884953
Molecular FormulaC12H18N2O7S
Molecular Weight334.35 g/mol
Exact Mass334.08
IUPAC Name4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11+,12-/m1/s1
InChIKeyRMCYKIOWPVOBJX-LDMBFOFVSA-N
XLogP-2.45
TPSA162.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.35
LogP ≤ 5-2.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide (CID 46884953) is 4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide?
The InChIKey is RMCYKIOWPVOBJX-LDMBFOFVSA-N. The full InChI is InChI=1S/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11+,12-/m1/s1.
What are the key properties of 4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide?
4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide has a molecular weight of 334.35 g/mol, XLogP of -2.45, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 46884953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).