2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide

C9H19NO8S — CID 145336912

IUPAC2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
SMILESCS(=O)(=O)CCNC(=O)C(O)(O)CCCC(O)(O)O
InChIInChI=1S/C9H19NO8S/c1-19(17,18)6-5-10-7(11)8(12,13)3-2-4-9(14,15)16/h12-16H,2-6H2,1H3,(H,10,11)
InChIKeyAUXSRHRKVJTTJO-UHFFFAOYSA-N
MW301.32 g/mol
LogP-3.37
Rot. Bonds8

About 2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide

2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide (PubChem CID 145336912) has the molecular formula C9H19NO8S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide.

Molecular Properties

Compound Name2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
PubChem CID145336912
Molecular FormulaC9H19NO8S
Molecular Weight301.32 g/mol
Exact Mass301.08
IUPAC Name2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
SMILESCS(=O)(=O)CCNC(=O)C(O)(O)CCCC(O)(O)O
InChIInChI=1S/C9H19NO8S/c1-19(17,18)6-5-10-7(11)8(12,13)3-2-4-9(14,15)16/h12-16H,2-6H2,1H3,(H,10,11)
InChIKeyAUXSRHRKVJTTJO-UHFFFAOYSA-N
XLogP-3.37
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.32
LogP ≤ 5-3.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,5,5-tetramethyl-N-(2-methylsulfonylethyl)hexanamide
CID 130266058
4-hydroxy-N-(2-methylsulfonylethyl)butanamide
CID 79192327
azane;2-methylsulfonylethylcarbamic acid
CID 174924120
N-(2-methylsulfonylethyl)cyclopropanecarboxamide
CID 61066556
ethane;4-ethoxy-N-(2-methylsulfonylethyl)butanamide;methanethiol
CID 166155063
2-[(2-methylpropan-2-yl)oxy]-N-(2-methylsulfonylethyl)acetamide
CID 112605102
3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
CID 66001615
1-cyclobutyl-3-(2-methylsulfonylethyl)urea
CID 84522289
4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784503
3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide
CID 107023632
2-methyl-N-(2-methylsulfonylethyl)-2,3-diphenylpropanamide
CID 110357212
N-(2-methylsulfonylethyl)-4-oxohept-5-enamide
CID 123779689

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The IUPAC name of 2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide (CID 145336912) is 2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide.
What is the SMILES notation for 2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The canonical SMILES for 2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide is CS(=O)(=O)CCNC(=O)C(O)(O)CCCC(O)(O)O.
What is the InChIKey of 2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The InChIKey is AUXSRHRKVJTTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO8S/c1-19(17,18)6-5-10-7(11)8(12,13)3-2-4-9(14,15)16/h12-16H,2-6H2,1H3,(H,10,11).
What are the key properties of 2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide has a molecular weight of 301.32 g/mol, XLogP of -3.37, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide is sourced from PubChem (CID 145336912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).