N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide

C15H23N3O7S — CID 25053010

IUPACN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23N3O7S/c1-8-3-5-10(6-4-8)26(23,24)18-17-15-12(16-9(2)20)14(22)13(21)11(7-19)25-15/h3-6,11-15,17-19,21-22H,7H2,1-2H3,(H,16,20)/t11-,12-,13-,14-,15-/m1/s1
InChIKeyBGGMJCNEOYESHL-KJWHEZOQSA-N
MW389.43 g/mol
LogP-2.28
Rot. Bonds6

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

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide (PubChem CID 25053010) has the molecular formula C15H23N3O7S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide
PubChem CID25053010
Molecular FormulaC15H23N3O7S
Molecular Weight389.43 g/mol
Exact Mass389.13
IUPAC NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23N3O7S/c1-8-3-5-10(6-4-8)26(23,24)18-17-15-12(16-9(2)20)14(22)13(21)11(7-19)25-15/h3-6,11-15,17-19,21-22H,7H2,1-2H3,(H,16,20)/t11-,12-,13-,14-,15-/m1/s1
InChIKeyBGGMJCNEOYESHL-KJWHEZOQSA-N
XLogP-2.28
TPSA157.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide
CID 102459448
1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 164517432
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide
CID 101454043
N-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 59085141
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 72511715
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide;hydrochloride
CID 73011414
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol
CID 131866199
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
sulfuric acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138697730
[4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid
CID 174036041

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide (CID 25053010) is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide?
The InChIKey is BGGMJCNEOYESHL-KJWHEZOQSA-N. The full InChI is InChI=1S/C15H23N3O7S/c1-8-3-5-10(6-4-8)26(23,24)18-17-15-12(16-9(2)20)14(22)13(21)11(7-19)25-15/h3-6,11-15,17-19,21-22H,7H2,1-2H3,(H,16,20)/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide has a molecular weight of 389.43 g/mol, XLogP of -2.28, 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-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide is sourced from PubChem (CID 25053010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).