1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine

C10H20ClNO2S — CID 79580810

IUPAC1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)CC(C)CCl)CC1
InChIInChI=1S/C10H20ClNO2S/c1-9-3-5-12(6-4-9)15(13,14)8-10(2)7-11/h9-10H,3-8H2,1-2H3
InChIKeyGKDWYYHXCDLMJH-UHFFFAOYSA-N
MW253.79 g/mol
LogP1.92
Rot. Bonds4

About 1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine

1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine (PubChem CID 79580810) has the molecular formula C10H20ClNO2S and a molecular weight of 253.79 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine
PubChem CID79580810
Molecular FormulaC10H20ClNO2S
Molecular Weight253.79 g/mol
Exact Mass253.09
IUPAC Name1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)CC(C)CCl)CC1
InChIInChI=1S/C10H20ClNO2S/c1-9-3-5-12(6-4-9)15(13,14)8-10(2)7-11/h9-10H,3-8H2,1-2H3
InChIKeyGKDWYYHXCDLMJH-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.79
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine 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-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine (CID 79580810) is 1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine is CC1CCN(S(=O)(=O)CC(C)CCl)CC1.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine?
The InChIKey is GKDWYYHXCDLMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO2S/c1-9-3-5-12(6-4-9)15(13,14)8-10(2)7-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine?
1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine has a molecular weight of 253.79 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfonyl-4-methylpiperidine is sourced from PubChem (CID 79580810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).