N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide

C12H27NO4S — CID 110611321

IUPACN-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide
SMILESCOCCOCCS(=O)(=O)NCCCC(C)(C)C
InChIInChI=1S/C12H27NO4S/c1-12(2,3)6-5-7-13-18(14,15)11-10-17-9-8-16-4/h13H,5-11H2,1-4H3
InChIKeyALHBGDNWAXVCFG-UHFFFAOYSA-N
MW281.42 g/mol
LogP1.40
Rot. Bonds10

About N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide

N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide (PubChem CID 110611321) has the molecular formula C12H27NO4S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide
PubChem CID110611321
Molecular FormulaC12H27NO4S
Molecular Weight281.42 g/mol
Exact Mass281.17
IUPAC NameN-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide
SMILESCOCCOCCS(=O)(=O)NCCCC(C)(C)C
InChIInChI=1S/C12H27NO4S/c1-12(2,3)6-5-7-13-18(14,15)11-10-17-9-8-16-4/h13H,5-11H2,1-4H3
InChIKeyALHBGDNWAXVCFG-UHFFFAOYSA-N
XLogP1.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide?
The IUPAC name of N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide (CID 110611321) is N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide.
What is the SMILES notation for N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide?
The canonical SMILES for N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide is COCCOCCS(=O)(=O)NCCCC(C)(C)C.
What is the InChIKey of N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide?
The InChIKey is ALHBGDNWAXVCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO4S/c1-12(2,3)6-5-7-13-18(14,15)11-10-17-9-8-16-4/h13H,5-11H2,1-4H3.
What are the key properties of N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide?
N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide has a molecular weight of 281.42 g/mol, XLogP of 1.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)-2-(2-methoxyethoxy)ethanesulfonamide is sourced from PubChem (CID 110611321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).