1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride

C8H19Cl2NO4S2 — CID 88689838

IUPAC1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride
SMILESCC(Cl)N(CCS(C)(=O)=O)CCS(C)(=O)=O.Cl
InChIInChI=1S/C8H18ClNO4S2.ClH/c1-8(9)10(4-6-15(2,11)12)5-7-16(3,13)14;/h8H,4-7H2,1-3H3;1H
InChIKeyHWJJGRNTYSBSEN-UHFFFAOYSA-N
MW328.28 g/mol
LogP0.38
Rot. Bonds7

About 1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride

1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride (PubChem CID 88689838) has the molecular formula C8H19Cl2NO4S2 and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride
PubChem CID88689838
Molecular FormulaC8H19Cl2NO4S2
Molecular Weight328.28 g/mol
Exact Mass327.01
IUPAC Name1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride
SMILESCC(Cl)N(CCS(C)(=O)=O)CCS(C)(=O)=O.Cl
InChIInChI=1S/C8H18ClNO4S2.ClH/c1-8(9)10(4-6-15(2,11)12)5-7-16(3,13)14;/h8H,4-7H2,1-3H3;1H
InChIKeyHWJJGRNTYSBSEN-UHFFFAOYSA-N
XLogP0.38
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride?
The IUPAC name of 1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride (CID 88689838) is 1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride.
What is the SMILES notation for 1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride?
The canonical SMILES for 1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride is CC(Cl)N(CCS(C)(=O)=O)CCS(C)(=O)=O.Cl.
What is the InChIKey of 1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride?
The InChIKey is HWJJGRNTYSBSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO4S2.ClH/c1-8(9)10(4-6-15(2,11)12)5-7-16(3,13)14;/h8H,4-7H2,1-3H3;1H.
What are the key properties of 1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride?
1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride has a molecular weight of 328.28 g/mol, XLogP of 0.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N,N-bis(2-methylsulfonylethyl)ethanamine;hydrochloride is sourced from PubChem (CID 88689838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).