1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine

C11H20ClNO3S — CID 114412358

IUPAC1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCOCC1=CCN(S(=O)(=O)CC(C)CCl)CC1
InChIInChI=1S/C11H20ClNO3S/c1-10(7-12)9-17(14,15)13-5-3-11(4-6-13)8-16-2/h3,10H,4-9H2,1-2H3
InChIKeyQAORVAVYTOBOCP-UHFFFAOYSA-N
MW281.81 g/mol
LogP1.47
Rot. Bonds6

About 1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine

1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114412358) has the molecular formula C11H20ClNO3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
PubChem CID114412358
Molecular FormulaC11H20ClNO3S
Molecular Weight281.81 g/mol
Exact Mass281.09
IUPAC Name1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCOCC1=CCN(S(=O)(=O)CC(C)CCl)CC1
InChIInChI=1S/C11H20ClNO3S/c1-10(7-12)9-17(14,15)13-5-3-11(4-6-13)8-16-2/h3,10H,4-9H2,1-2H3
InChIKeyQAORVAVYTOBOCP-UHFFFAOYSA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (CID 114412358) is 1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is COCC1=CCN(S(=O)(=O)CC(C)CCl)CC1.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is QAORVAVYTOBOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3S/c1-10(7-12)9-17(14,15)13-5-3-11(4-6-13)8-16-2/h3,10H,4-9H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 281.81 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114412358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).