N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride

C8H19Cl2NO4S2 — CID 86131634

IUPACN-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride
SMILESCS(=O)(=O)CCN(CCCl)CCS(C)(=O)=O.Cl
InChIInChI=1S/C8H18ClNO4S2.ClH/c1-15(11,12)7-5-10(4-3-9)6-8-16(2,13)14;/h3-8H2,1-2H3;1H
InChIKeyLCAWAIJAPHSFNG-UHFFFAOYSA-N
MW328.28 g/mol
LogP0.04
Rot. Bonds8

About N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride

N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride (PubChem CID 86131634) has the molecular formula C8H19Cl2NO4S2 and a molecular weight of 328.28 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride
PubChem CID86131634
Molecular FormulaC8H19Cl2NO4S2
Molecular Weight328.28 g/mol
Exact Mass327.01
IUPAC NameN-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride
SMILESCS(=O)(=O)CCN(CCCl)CCS(C)(=O)=O.Cl
InChIInChI=1S/C8H18ClNO4S2.ClH/c1-15(11,12)7-5-10(4-3-9)6-8-16(2,13)14;/h3-8H2,1-2H3;1H
InChIKeyLCAWAIJAPHSFNG-UHFFFAOYSA-N
XLogP0.04
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride?
The IUPAC name of N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride (CID 86131634) is N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride.
What is the SMILES notation for N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride?
The canonical SMILES for N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride is CS(=O)(=O)CCN(CCCl)CCS(C)(=O)=O.Cl.
What is the InChIKey of N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride?
The InChIKey is LCAWAIJAPHSFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO4S2.ClH/c1-15(11,12)7-5-10(4-3-9)6-8-16(2,13)14;/h3-8H2,1-2H3;1H.
What are the key properties of N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride?
N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride has a molecular weight of 328.28 g/mol, XLogP of 0.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-methylsulfonyl-N-(2-methylsulfonylethyl)ethanamine;hydrochloride is sourced from PubChem (CID 86131634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).