4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide

C15H19N5O7S — CID 23646324

IUPAC4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C15H19N5O7S/c16-28(25,26)10-3-1-8(2-4-10)14(24)17-5-9-6-20(19-18-9)15-13(23)12(22)11(21)7-27-15/h1-4,6,11-13,15,21-23H,5,7H2,(H,17,24)(H2,16,25,26)/t11-,12-,13+,15-/m1/s1
InChIKeyFBBVGKUOXFKGAI-GUIRCDHDSA-N
MW413.41 g/mol
LogP-2.53
Rot. Bonds5

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

4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide (PubChem CID 23646324) has the molecular formula C15H19N5O7S and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide
PubChem CID23646324
Molecular FormulaC15H19N5O7S
Molecular Weight413.41 g/mol
Exact Mass413.10
IUPAC Name4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C15H19N5O7S/c16-28(25,26)10-3-1-8(2-4-10)14(24)17-5-9-6-20(19-18-9)15-13(23)12(22)11(21)7-27-15/h1-4,6,11-13,15,21-23H,5,7H2,(H,17,24)(H2,16,25,26)/t11-,12-,13+,15-/m1/s1
InChIKeyFBBVGKUOXFKGAI-GUIRCDHDSA-N
XLogP-2.53
TPSA189.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 5-2.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide (CID 23646324) is 4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide is NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of 4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide?
The InChIKey is FBBVGKUOXFKGAI-GUIRCDHDSA-N. The full InChI is InChI=1S/C15H19N5O7S/c16-28(25,26)10-3-1-8(2-4-10)14(24)17-5-9-6-20(19-18-9)15-13(23)12(22)11(21)7-27-15/h1-4,6,11-13,15,21-23H,5,7H2,(H,17,24)(H2,16,25,26)/t11-,12-,13+,15-/m1/s1.
What are the key properties of 4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide?
4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide has a molecular weight of 413.41 g/mol, XLogP of -2.53, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfamoyl-N-[[1-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 23646324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).