N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide

C16H23N3O8S — CID 166633557

IUPACN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide
SMILESCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H23N3O8S/c1-2-11(21)18-16-12(14(23)13(22)10(7-20)27-16)19-15(24)8-3-5-9(6-4-8)28(17,25)26/h3-6,10,12-14,16,20,22-23H,2,7H2,1H3,(H,18,21)(H,19,24)(H2,17,25,26)/t10-,12-,13-,14-,16-/m1/s1
InChIKeyKMQMONGDBUTBPY-VPOMQUIYSA-N
MW417.44 g/mol
LogP-2.60
Rot. Bonds6

About N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide (PubChem CID 166633557) has the molecular formula C16H23N3O8S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide
PubChem CID166633557
Molecular FormulaC16H23N3O8S
Molecular Weight417.44 g/mol
Exact Mass417.12
IUPAC NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide
SMILESCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H23N3O8S/c1-2-11(21)18-16-12(14(23)13(22)10(7-20)27-16)19-15(24)8-3-5-9(6-4-8)28(17,25)26/h3-6,10,12-14,16,20,22-23H,2,7H2,1H3,(H,18,21)(H,19,24)(H2,17,25,26)/t10-,12-,13-,14-,16-/m1/s1
InChIKeyKMQMONGDBUTBPY-VPOMQUIYSA-N
XLogP-2.60
TPSA188.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide (CID 166633557) is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide is CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide?
The InChIKey is KMQMONGDBUTBPY-VPOMQUIYSA-N. The full InChI is InChI=1S/C16H23N3O8S/c1-2-11(21)18-16-12(14(23)13(22)10(7-20)27-16)19-15(24)8-3-5-9(6-4-8)28(17,25)26/h3-6,10,12-14,16,20,22-23H,2,7H2,1H3,(H,18,21)(H,19,24)(H2,17,25,26)/t10-,12-,13-,14-,16-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide?
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide has a molecular weight of 417.44 g/mol, XLogP of -2.60, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(propanoylamino)oxan-3-yl]-4-sulfamoylbenzamide is sourced from PubChem (CID 166633557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).