4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine

C19H39NO3S — CID 146230280

IUPAC4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine
SMILESCCCCC(C)(CC)CCCOC1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C19H39NO3S/c1-6-8-12-19(5,7-2)13-9-16-23-18-10-14-20(15-11-18)24(21,22)17(3)4/h17-18H,6-16H2,1-5H3
InChIKeyPAENRMUXXMVSAZ-UHFFFAOYSA-N
MW361.59 g/mol
LogP4.59
Rot. Bonds11

About 4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine

4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine (PubChem CID 146230280) has the molecular formula C19H39NO3S and a molecular weight of 361.59 g/mol. Its IUPAC name is 4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine.

Molecular Properties

Compound Name4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine
PubChem CID146230280
Molecular FormulaC19H39NO3S
Molecular Weight361.59 g/mol
Exact Mass361.27
IUPAC Name4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine
SMILESCCCCC(C)(CC)CCCOC1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C19H39NO3S/c1-6-8-12-19(5,7-2)13-9-16-23-18-10-14-20(15-11-18)24(21,22)17(3)4/h17-18H,6-16H2,1-5H3
InChIKeyPAENRMUXXMVSAZ-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
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 4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine?
The IUPAC name of 4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine (CID 146230280) is 4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine.
What is the SMILES notation for 4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine?
The canonical SMILES for 4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine is CCCCC(C)(CC)CCCOC1CCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of 4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine?
The InChIKey is PAENRMUXXMVSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO3S/c1-6-8-12-19(5,7-2)13-9-16-23-18-10-14-20(15-11-18)24(21,22)17(3)4/h17-18H,6-16H2,1-5H3.
What are the key properties of 4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine?
4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine has a molecular weight of 361.59 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-4-methyloctoxy)-1-propan-2-ylsulfonylpiperidine is sourced from PubChem (CID 146230280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).