[4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide

C13H27NO5S — CID 106450636

IUPAC[4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide
SMILESCC(C)COCCOCC1(CS(N)(=O)=O)CCOCC1
InChIInChI=1S/C13H27NO5S/c1-12(2)9-18-7-8-19-10-13(11-20(14,15)16)3-5-17-6-4-13/h12H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyQGMBEAMEUGWMAG-UHFFFAOYSA-N
MW309.43 g/mol
LogP0.76
Rot. Bonds9

About [4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide

[4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide (PubChem CID 106450636) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is [4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide
PubChem CID106450636
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Name[4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide
SMILESCC(C)COCCOCC1(CS(N)(=O)=O)CCOCC1
InChIInChI=1S/C13H27NO5S/c1-12(2)9-18-7-8-19-10-13(11-20(14,15)16)3-5-17-6-4-13/h12H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyQGMBEAMEUGWMAG-UHFFFAOYSA-N
XLogP0.76
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide
CID 65010385
[4-(2,2,2-trifluoroethoxymethyl)oxan-4-yl]methanesulfonamide
CID 65005853
[1-(2-methoxyethoxymethyl)cycloheptyl]methanesulfonamide
CID 65010433
[4-(2-methoxyethoxymethyl)oxan-4-yl]methanesulfonyl chloride
CID 65004170
[4-[(3,5-dimethylcyclohexyl)oxymethyl]oxan-4-yl]methanesulfonamide
CID 65006202
[4-[(4-methylcyclohexyl)oxymethyl]oxan-4-yl]methanesulfonamide
CID 65005951
[1-(2-methylpentoxymethyl)cyclohexyl]methanesulfonamide
CID 103285991
4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane
CID 65004529
[1-(2,2-difluoroethoxymethyl)cyclohexyl]methanesulfonamide
CID 82010399
[4-(1-methoxypropan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride
CID 65004880
1-(bromomethyl)-1-[2-(2-methylpropoxy)ethoxymethyl]cyclohexane
CID 106447437
[4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006201

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide?
The IUPAC name of [4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide (CID 106450636) is [4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide.
What is the SMILES notation for [4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide?
The canonical SMILES for [4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide is CC(C)COCCOCC1(CS(N)(=O)=O)CCOCC1.
What is the InChIKey of [4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide?
The InChIKey is QGMBEAMEUGWMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5S/c1-12(2)9-18-7-8-19-10-13(11-20(14,15)16)3-5-17-6-4-13/h12H,3-11H2,1-2H3,(H2,14,15,16).
What are the key properties of [4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide?
[4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 0.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methylpropoxy)ethoxymethyl]oxan-4-yl]methanesulfonamide is sourced from PubChem (CID 106450636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).