2-chloro-N,N-diethyl-2-methylsulfonylethanamine

C7H16ClNO2S — CID 140990590

IUPAC2-chloro-N,N-diethyl-2-methylsulfonylethanamine
SMILESCCN(CC)CC(Cl)S(C)(=O)=O
InChIInChI=1S/C7H16ClNO2S/c1-4-9(5-2)6-7(8)12(3,10)11/h7H,4-6H2,1-3H3
InChIKeyWXKUOQNHVRZUJV-UHFFFAOYSA-N
MW213.73 g/mol
LogP0.94
Rot. Bonds5

About 2-chloro-N,N-diethyl-2-methylsulfonylethanamine

2-chloro-N,N-diethyl-2-methylsulfonylethanamine (PubChem CID 140990590) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-2-methylsulfonylethanamine.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-2-methylsulfonylethanamine
PubChem CID140990590
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC Name2-chloro-N,N-diethyl-2-methylsulfonylethanamine
SMILESCCN(CC)CC(Cl)S(C)(=O)=O
InChIInChI=1S/C7H16ClNO2S/c1-4-9(5-2)6-7(8)12(3,10)11/h7H,4-6H2,1-3H3
InChIKeyWXKUOQNHVRZUJV-UHFFFAOYSA-N
XLogP0.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-2-methylsulfonylethanamine?
The IUPAC name of 2-chloro-N,N-diethyl-2-methylsulfonylethanamine (CID 140990590) is 2-chloro-N,N-diethyl-2-methylsulfonylethanamine.
What is the SMILES notation for 2-chloro-N,N-diethyl-2-methylsulfonylethanamine?
The canonical SMILES for 2-chloro-N,N-diethyl-2-methylsulfonylethanamine is CCN(CC)CC(Cl)S(C)(=O)=O.
What is the InChIKey of 2-chloro-N,N-diethyl-2-methylsulfonylethanamine?
The InChIKey is WXKUOQNHVRZUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO2S/c1-4-9(5-2)6-7(8)12(3,10)11/h7H,4-6H2,1-3H3.
What are the key properties of 2-chloro-N,N-diethyl-2-methylsulfonylethanamine?
2-chloro-N,N-diethyl-2-methylsulfonylethanamine has a molecular weight of 213.73 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-2-methylsulfonylethanamine is sourced from PubChem (CID 140990590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).