sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate

C13H18NNaO9S2 — CID 23670992

IUPACsodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate
SMILESCC(=O)OCC(O)(CNS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H19NO9S2.Na/c1-10-3-5-12(6-4-10)24(17,18)14-7-13(16,8-22-11(2)15)9-23-25(19,20)21;/h3-6,14,16H,7-9H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyULYOYQHUQZMEPL-UHFFFAOYSA-M
MW419.41 g/mol
LogP-3.95
Rot. Bonds9

About sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate

sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate (PubChem CID 23670992) has the molecular formula C13H18NNaO9S2 and a molecular weight of 419.41 g/mol. Its IUPAC name is sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate.

Molecular Properties

Compound Namesodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate
PubChem CID23670992
Molecular FormulaC13H18NNaO9S2
Molecular Weight419.41 g/mol
Exact Mass419.03
IUPAC Namesodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate
SMILESCC(=O)OCC(O)(CNS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H19NO9S2.Na/c1-10-3-5-12(6-4-10)24(17,18)14-7-13(16,8-22-11(2)15)9-23-25(19,20)21;/h3-6,14,16H,7-9H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyULYOYQHUQZMEPL-UHFFFAOYSA-M
XLogP-3.95
TPSA159.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 5-3.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
CID 6431702
N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide
CID 130184477
N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
CID 5174849
N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide
CID 11402591
N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide
CID 125499199
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
CID 177425846
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2645845
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55479848
N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
CID 118472528
2-[(4-methylphenyl)sulfonylamino]ethyl sulfamate
CID 101414812

Frequently Asked Questions

What is the IUPAC name of sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate?
The IUPAC name of sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate (CID 23670992) is sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate.
What is the SMILES notation for sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate?
The canonical SMILES for sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate is CC(=O)OCC(O)(CNS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate?
The InChIKey is ULYOYQHUQZMEPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO9S2.Na/c1-10-3-5-12(6-4-10)24(17,18)14-7-13(16,8-22-11(2)15)9-23-25(19,20)21;/h3-6,14,16H,7-9H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate?
sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate has a molecular weight of 419.41 g/mol, XLogP of -3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate is sourced from PubChem (CID 23670992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).