2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide

C12H27NO3S — CID 66227328

IUPAC2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide
SMILESCCCC(COCCC(C)(C)C)CS(N)(=O)=O
InChIInChI=1S/C12H27NO3S/c1-5-6-11(10-17(13,14)15)9-16-8-7-12(2,3)4/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyDOFNZFLMWMRIKY-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.14
Rot. Bonds8

About 2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide

2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide (PubChem CID 66227328) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide
PubChem CID66227328
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide
SMILESCCCC(COCCC(C)(C)C)CS(N)(=O)=O
InChIInChI=1S/C12H27NO3S/c1-5-6-11(10-17(13,14)15)9-16-8-7-12(2,3)4/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyDOFNZFLMWMRIKY-UHFFFAOYSA-N
XLogP2.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide?
The IUPAC name of 2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide (CID 66227328) is 2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide.
What is the SMILES notation for 2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide?
The canonical SMILES for 2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide is CCCC(COCCC(C)(C)C)CS(N)(=O)=O.
What is the InChIKey of 2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide?
The InChIKey is DOFNZFLMWMRIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-5-6-11(10-17(13,14)15)9-16-8-7-12(2,3)4/h11H,5-10H2,1-4H3,(H2,13,14,15).
What are the key properties of 2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide?
2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide has a molecular weight of 265.42 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide is sourced from PubChem (CID 66227328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).