5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine

C12H27NO4S — CID 79493276

IUPAC5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine
SMILESCCCNC(CCCS(=O)(=O)CC)C(OC)OC
InChIInChI=1S/C12H27NO4S/c1-5-9-13-11(12(16-3)17-4)8-7-10-18(14,15)6-2/h11-13H,5-10H2,1-4H3
InChIKeyBROXODFHLCRAQA-UHFFFAOYSA-N
MW281.42 g/mol
LogP1.19
Rot. Bonds11

About 5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine

5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine (PubChem CID 79493276) has the molecular formula C12H27NO4S and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine
PubChem CID79493276
Molecular FormulaC12H27NO4S
Molecular Weight281.42 g/mol
Exact Mass281.17
IUPAC Name5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine
SMILESCCCNC(CCCS(=O)(=O)CC)C(OC)OC
InChIInChI=1S/C12H27NO4S/c1-5-9-13-11(12(16-3)17-4)8-7-10-18(14,15)6-2/h11-13H,5-10H2,1-4H3
InChIKeyBROXODFHLCRAQA-UHFFFAOYSA-N
XLogP1.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine?
The IUPAC name of 5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine (CID 79493276) is 5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine.
What is the SMILES notation for 5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine?
The canonical SMILES for 5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine is CCCNC(CCCS(=O)(=O)CC)C(OC)OC.
What is the InChIKey of 5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine?
The InChIKey is BROXODFHLCRAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO4S/c1-5-9-13-11(12(16-3)17-4)8-7-10-18(14,15)6-2/h11-13H,5-10H2,1-4H3.
What are the key properties of 5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine?
5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine has a molecular weight of 281.42 g/mol, XLogP of 1.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine is sourced from PubChem (CID 79493276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).