4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide

C13H20N2O7S — CID 102459448

IUPAC4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NN[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H20N2O7S/c1-7-2-4-8(5-3-7)23(20,21)15-14-13-12(19)11(18)10(17)9(6-16)22-13/h2-5,9-19H,6H2,1H3/t9-,10-,11+,12+,13-/m1/s1
InChIKeyQFTMHKHHOVFAMI-NAWOPXAZSA-N
MW348.38 g/mol
LogP-2.42
Rot. Bonds5

About 4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide

4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide (PubChem CID 102459448) has the molecular formula C13H20N2O7S and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide
PubChem CID102459448
Molecular FormulaC13H20N2O7S
Molecular Weight348.38 g/mol
Exact Mass348.10
IUPAC Name4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NN[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H20N2O7S/c1-7-2-4-8(5-3-7)23(20,21)15-14-13-12(19)11(18)10(17)9(6-16)22-13/h2-5,9-19H,6H2,1H3/t9-,10-,11+,12+,13-/m1/s1
InChIKeyQFTMHKHHOVFAMI-NAWOPXAZSA-N
XLogP-2.42
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.38
LogP ≤ 5-2.42
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

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide
CID 25053010
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol
CID 131866199
1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 164517432
4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
CID 23424116
N-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 139341925
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
4-sulfamoyl-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164625566
4-sulfamoyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164613293
4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 123190401
1-(4-sulfamoylphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57394771
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 7300074
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide
CID 101454043

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide?
The IUPAC name of 4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide (CID 102459448) is 4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide.
What is the SMILES notation for 4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide?
The canonical SMILES for 4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NN[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide?
The InChIKey is QFTMHKHHOVFAMI-NAWOPXAZSA-N. The full InChI is InChI=1S/C13H20N2O7S/c1-7-2-4-8(5-3-7)23(20,21)15-14-13-12(19)11(18)10(17)9(6-16)22-13/h2-5,9-19H,6H2,1H3/t9-,10-,11+,12+,13-/m1/s1.
What are the key properties of 4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide?
4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide has a molecular weight of 348.38 g/mol, XLogP of -2.42, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide is sourced from PubChem (CID 102459448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).