4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine

C18H29NO5S — CID 59595836

IUPAC4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine
SMILESCCOC(COc1ccc(C2CCN(S(C)(=O)=O)CC2)cc1)OCC
InChIInChI=1S/C18H29NO5S/c1-4-22-18(23-5-2)14-24-17-8-6-15(7-9-17)16-10-12-19(13-11-16)25(3,20)21/h6-9,16,18H,4-5,10-14H2,1-3H3
InChIKeyNTRLEENNWLEKPJ-UHFFFAOYSA-N
MW371.50 g/mol
LogP2.60
Rot. Bonds9

About 4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine

4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine (PubChem CID 59595836) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is 4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine
PubChem CID59595836
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC Name4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine
SMILESCCOC(COc1ccc(C2CCN(S(C)(=O)=O)CC2)cc1)OCC
InChIInChI=1S/C18H29NO5S/c1-4-22-18(23-5-2)14-24-17-8-6-15(7-9-17)16-10-12-19(13-11-16)25(3,20)21/h6-9,16,18H,4-5,10-14H2,1-3H3
InChIKeyNTRLEENNWLEKPJ-UHFFFAOYSA-N
XLogP2.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine (CID 59595836) is 4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine is CCOC(COc1ccc(C2CCN(S(C)(=O)=O)CC2)cc1)OCC.
What is the InChIKey of 4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine?
The InChIKey is NTRLEENNWLEKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S/c1-4-22-18(23-5-2)14-24-17-8-6-15(7-9-17)16-10-12-19(13-11-16)25(3,20)21/h6-9,16,18H,4-5,10-14H2,1-3H3.
What are the key properties of 4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine?
4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine has a molecular weight of 371.50 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 59595836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).