1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol

C12H25NO4S — CID 79538616

IUPAC1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol
SMILESCCOCCS(=O)(=O)N1CCCCC1CC(C)O
InChIInChI=1S/C12H25NO4S/c1-3-17-8-9-18(15,16)13-7-5-4-6-12(13)10-11(2)14/h11-12,14H,3-10H2,1-2H3
InChIKeyKTXHYKVHQWYYQC-UHFFFAOYSA-N
MW279.40 g/mol
LogP0.98
Rot. Bonds7

About 1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol

1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol (PubChem CID 79538616) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol
PubChem CID79538616
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Name1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol
SMILESCCOCCS(=O)(=O)N1CCCCC1CC(C)O
InChIInChI=1S/C12H25NO4S/c1-3-17-8-9-18(15,16)13-7-5-4-6-12(13)10-11(2)14/h11-12,14H,3-10H2,1-2H3
InChIKeyKTXHYKVHQWYYQC-UHFFFAOYSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 50.98
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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Related Compounds

1-Methylsulfonyl-2-(2-propan-2-yloxyethyl)piperidine
CID 72018672
1-[1-(4,4,4-Trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol
CID 83059849
1-[1-(3-Fluoropropylsulfonyl)piperidin-2-yl]propan-1-ol
CID 112406971
3-[2-(2-Hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid
CID 11976703
8-Propan-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63764557
(1S,5R)-8-propan-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 122663030
2-[2-(2-Hydroxyethyl)piperidin-1-yl]ethanesulfonic acid
CID 139630339
1-[2-(2-Hydroxyethyl)piperidin-1-yl]ethanesulfonic acid
CID 139933135
Methyl 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylpropanoate
CID 54951266
Methyl 3-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylpropanoate
CID 54951664
Methyl 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetate
CID 54952206
Ethyl 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetate
CID 54952367

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol (CID 79538616) is 1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol is CCOCCS(=O)(=O)N1CCCCC1CC(C)O.
What is the InChIKey of 1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol?
The InChIKey is KTXHYKVHQWYYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-3-17-8-9-18(15,16)13-7-5-4-6-12(13)10-11(2)14/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol?
1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol has a molecular weight of 279.40 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethoxyethylsulfonyl)piperidin-2-yl]propan-2-ol is sourced from PubChem (CID 79538616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).