4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide

C16H21N5O8S — CID 11974451

IUPAC4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C16H21N5O8S/c17-30(27,28)10-3-1-8(2-4-10)15(26)18-5-9-6-21(20-19-9)16-14(25)13(24)12(23)11(7-22)29-16/h1-4,6,11-14,16,22-25H,5,7H2,(H,18,26)(H2,17,27,28)/t11-,12+,13+,14-,16-/m1/s1
InChIKeyDIVMUZMLCIWZTE-WZYWGQKZSA-N
MW443.44 g/mol
LogP-3.17
Rot. Bonds6

About 4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide

4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide (PubChem CID 11974451) has the molecular formula C16H21N5O8S and a molecular weight of 443.44 g/mol. Its IUPAC name is 4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
PubChem CID11974451
Molecular FormulaC16H21N5O8S
Molecular Weight443.44 g/mol
Exact Mass443.11
IUPAC Name4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C16H21N5O8S/c17-30(27,28)10-3-1-8(2-4-10)15(26)18-5-9-6-21(20-19-9)16-14(25)13(24)12(23)11(7-22)29-16/h1-4,6,11-14,16,22-25H,5,7H2,(H,18,26)(H2,17,27,28)/t11-,12+,13+,14-,16-/m1/s1
InChIKeyDIVMUZMLCIWZTE-WZYWGQKZSA-N
XLogP-3.17
TPSA210.12 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500443.44
LogP ≤ 5-3.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide (CID 11974451) is 4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide is NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1.
What is the InChIKey of 4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide?
The InChIKey is DIVMUZMLCIWZTE-WZYWGQKZSA-N. The full InChI is InChI=1S/C16H21N5O8S/c17-30(27,28)10-3-1-8(2-4-10)15(26)18-5-9-6-21(20-19-9)16-14(25)13(24)12(23)11(7-22)29-16/h1-4,6,11-14,16,22-25H,5,7H2,(H,18,26)(H2,17,27,28)/t11-,12+,13+,14-,16-/m1/s1.
What are the key properties of 4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide?
4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide has a molecular weight of 443.44 g/mol, XLogP of -3.17, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 11974451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).