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

C15H21NO7S2 — CID 101454043

IUPACN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1SS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO7S2/c1-8-3-5-10(6-4-8)25(21,22)24-15-12(16-9(2)18)14(20)13(19)11(7-17)23-15/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyOWZMCEZEDJOXLS-UXXRCYHCSA-N
MW391.47 g/mol
LogP-0.64
Rot. Bonds5

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

N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide (PubChem CID 101454043) has the molecular formula C15H21NO7S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide
PubChem CID101454043
Molecular FormulaC15H21NO7S2
Molecular Weight391.47 g/mol
Exact Mass391.08
IUPAC NameN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1SS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO7S2/c1-8-3-5-10(6-4-8)25(21,22)24-15-12(16-9(2)18)14(20)13(19)11(7-17)23-15/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyOWZMCEZEDJOXLS-UXXRCYHCSA-N
XLogP-0.64
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide
CID 25053010
N-[(2S,3S,4R,5S,6R)-2-(4-aminophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56994174
N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102256816
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
1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 164517432
N-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)sulfanyloxan-3-yl]acetamide
CID 124931406
N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11508530
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
N-[2-(cyanomethylsulfanyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 59274064
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide (CID 101454043) is N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1SS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide?
The InChIKey is OWZMCEZEDJOXLS-UXXRCYHCSA-N. The full InChI is InChI=1S/C15H21NO7S2/c1-8-3-5-10(6-4-8)25(21,22)24-15-12(16-9(2)18)14(20)13(19)11(7-17)23-15/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide?
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide has a molecular weight of 391.47 g/mol, XLogP of -0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide is sourced from PubChem (CID 101454043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).