5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde

C15H21NO4S — CID 79612879

IUPAC5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde
SMILESCc1ccc(OCC2CCCN(S(C)(=O)=O)C2)c(C=O)c1
InChIInChI=1S/C15H21NO4S/c1-12-5-6-15(14(8-12)10-17)20-11-13-4-3-7-16(9-13)21(2,18)19/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3
InChIKeyMCBXNSYWYUDAIH-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.86
Rot. Bonds5

About 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde

5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde (PubChem CID 79612879) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde
PubChem CID79612879
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde
SMILESCc1ccc(OCC2CCCN(S(C)(=O)=O)C2)c(C=O)c1
InChIInChI=1S/C15H21NO4S/c1-12-5-6-15(14(8-12)10-17)20-11-13-4-3-7-16(9-13)21(2,18)19/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3
InChIKeyMCBXNSYWYUDAIH-UHFFFAOYSA-N
XLogP1.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde 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 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde?
The IUPAC name of 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde (CID 79612879) is 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde.
What is the SMILES notation for 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde?
The canonical SMILES for 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde is Cc1ccc(OCC2CCCN(S(C)(=O)=O)C2)c(C=O)c1.
What is the InChIKey of 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde?
The InChIKey is MCBXNSYWYUDAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-5-6-15(14(8-12)10-17)20-11-13-4-3-7-16(9-13)21(2,18)19/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3.
What are the key properties of 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde?
5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde has a molecular weight of 311.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde is sourced from PubChem (CID 79612879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).