1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine

C16H25NO4S — CID 91907800

IUPAC1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine
SMILESCCOCCOC1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H25NO4S/c1-2-20-12-13-21-16-8-10-17(11-9-16)22(18,19)14-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3
InChIKeyBDLIQVOTXGLTHD-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.03
Rot. Bonds8

About 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine

1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine (PubChem CID 91907800) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine
PubChem CID91907800
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine
SMILESCCOCCOC1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H25NO4S/c1-2-20-12-13-21-16-8-10-17(11-9-16)22(18,19)14-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3
InChIKeyBDLIQVOTXGLTHD-UHFFFAOYSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine?
The IUPAC name of 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine (CID 91907800) is 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine.
What is the SMILES notation for 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine?
The canonical SMILES for 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine is CCOCCOC1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine?
The InChIKey is BDLIQVOTXGLTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-2-20-12-13-21-16-8-10-17(11-9-16)22(18,19)14-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3.
What are the key properties of 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine?
1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine has a molecular weight of 327.45 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-(2-ethoxyethoxy)piperidine is sourced from PubChem (CID 91907800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).