1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine

C11H20ClNO3S — CID 114412357

IUPAC1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCOCC1=CCN(S(=O)(=O)CCCCCl)CC1
InChIInChI=1S/C11H20ClNO3S/c1-16-10-11-4-7-13(8-5-11)17(14,15)9-3-2-6-12/h4H,2-3,5-10H2,1H3
InChIKeyLYUXXQWMABVRQT-UHFFFAOYSA-N
MW281.80 g/mol
LogP1.61
Rot. Bonds7

About 1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine

1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114412357) has the molecular formula C11H20ClNO3S and a molecular weight of 281.80 g/mol. Its IUPAC name is 1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
PubChem CID114412357
Molecular FormulaC11H20ClNO3S
Molecular Weight281.80 g/mol
Exact Mass281.09
IUPAC Name1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCOCC1=CCN(S(=O)(=O)CCCCCl)CC1
InChIInChI=1S/C11H20ClNO3S/c1-16-10-11-4-7-13(8-5-11)17(14,15)9-3-2-6-12/h4H,2-3,5-10H2,1H3
InChIKeyLYUXXQWMABVRQT-UHFFFAOYSA-N
XLogP1.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine 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-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (CID 114412357) is 1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is COCC1=CCN(S(=O)(=O)CCCCCl)CC1.
What is the InChIKey of 1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is LYUXXQWMABVRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3S/c1-16-10-11-4-7-13(8-5-11)17(14,15)9-3-2-6-12/h4H,2-3,5-10H2,1H3.
What are the key properties of 1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 281.80 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114412357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).