N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

C18H24N6O8S — CID 11974452

IUPACN-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C18H24N6O8S/c1-9(26)21-14-16(28)15(27)13(8-25)32-18(14)24-7-11(22-23-24)6-20-17(29)10-2-4-12(5-3-10)33(19,30)31/h2-5,7,13-16,18,25,27-28H,6,8H2,1H3,(H,20,29)(H,21,26)(H2,19,30,31)/t13-,14-,15-,16-,18-/m1/s1
InChIKeyAOTOMMHRVVUYQV-XSDHEKCYSA-N
MW484.49 g/mol
LogP-3.03
Rot. Bonds7

About N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (PubChem CID 11974452) has the molecular formula C18H24N6O8S and a molecular weight of 484.49 g/mol. Its IUPAC name is N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
PubChem CID11974452
Molecular FormulaC18H24N6O8S
Molecular Weight484.49 g/mol
Exact Mass484.14
IUPAC NameN-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C18H24N6O8S/c1-9(26)21-14-16(28)15(27)13(8-25)32-18(14)24-7-11(22-23-24)6-20-17(29)10-2-4-12(5-3-10)33(19,30)31/h2-5,7,13-16,18,25,27-28H,6,8H2,1H3,(H,20,29)(H,21,26)(H2,19,30,31)/t13-,14-,15-,16-,18-/m1/s1
InChIKeyAOTOMMHRVVUYQV-XSDHEKCYSA-N
XLogP-3.03
TPSA218.99 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.49
LogP ≤ 5-3.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (CID 11974452) is N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The InChIKey is AOTOMMHRVVUYQV-XSDHEKCYSA-N. The full InChI is InChI=1S/C18H24N6O8S/c1-9(26)21-14-16(28)15(27)13(8-25)32-18(14)24-7-11(22-23-24)6-20-17(29)10-2-4-12(5-3-10)33(19,30)31/h2-5,7,13-16,18,25,27-28H,6,8H2,1H3,(H,20,29)(H,21,26)(H2,19,30,31)/t13-,14-,15-,16-,18-/m1/s1.
What are the key properties of N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide has a molecular weight of 484.49 g/mol, XLogP of -3.03, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 11974452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).