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

C16H21N5O7S — CID 24823301

IUPACN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C16H21N5O7S/c1-8(23)18-13-15(25)14(24)12(7-22)28-16(13)21-6-11(19-20-21)9-2-4-10(5-3-9)29(17,26)27/h2-6,12-16,22,24-25H,7H2,1H3,(H,18,23)(H2,17,26,27)/t12-,13-,14-,15-,16-/m1/s1
InChIKeyWRBIMYXSAKHNPY-OXGONZEZSA-N
MW427.44 g/mol
LogP-2.29
Rot. Bonds5

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

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide (PubChem CID 24823301) has the molecular formula C16H21N5O7S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide
PubChem CID24823301
Molecular FormulaC16H21N5O7S
Molecular Weight427.44 g/mol
Exact Mass427.12
IUPAC NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C16H21N5O7S/c1-8(23)18-13-15(25)14(24)12(7-22)28-16(13)21-6-11(19-20-21)9-2-4-10(5-3-9)29(17,26)27/h2-6,12-16,22,24-25H,7H2,1H3,(H,18,23)(H2,17,26,27)/t12-,13-,14-,15-,16-/m1/s1
InChIKeyWRBIMYXSAKHNPY-OXGONZEZSA-N
XLogP-2.29
TPSA189.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 5-2.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide (CID 24823301) is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide?
The InChIKey is WRBIMYXSAKHNPY-OXGONZEZSA-N. The full InChI is InChI=1S/C16H21N5O7S/c1-8(23)18-13-15(25)14(24)12(7-22)28-16(13)21-6-11(19-20-21)9-2-4-10(5-3-9)29(17,26)27/h2-6,12-16,22,24-25H,7H2,1H3,(H,18,23)(H2,17,26,27)/t12-,13-,14-,15-,16-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide has a molecular weight of 427.44 g/mol, XLogP of -2.29, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl]acetamide is sourced from PubChem (CID 24823301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).