N-chloro-2-(2-chloroethylsulfonyl)ethanamine

C4H9Cl2NO2S — CID 54323468

IUPACN-chloro-2-(2-chloroethylsulfonyl)ethanamine
SMILESO=S(=O)(CCCl)CCNCl
InChIInChI=1S/C4H9Cl2NO2S/c5-1-3-10(8,9)4-2-7-6/h7H,1-4H2
InChIKeySTGRBGUBTBZCFL-UHFFFAOYSA-N
MW206.09 g/mol
LogP0.38
Rot. Bonds5

About N-chloro-2-(2-chloroethylsulfonyl)ethanamine

N-chloro-2-(2-chloroethylsulfonyl)ethanamine (PubChem CID 54323468) has the molecular formula C4H9Cl2NO2S and a molecular weight of 206.09 g/mol. Its IUPAC name is N-chloro-2-(2-chloroethylsulfonyl)ethanamine.

Molecular Properties

Compound NameN-chloro-2-(2-chloroethylsulfonyl)ethanamine
PubChem CID54323468
Molecular FormulaC4H9Cl2NO2S
Molecular Weight206.09 g/mol
Exact Mass204.97
IUPAC NameN-chloro-2-(2-chloroethylsulfonyl)ethanamine
SMILESO=S(=O)(CCCl)CCNCl
InChIInChI=1S/C4H9Cl2NO2S/c5-1-3-10(8,9)4-2-7-6/h7H,1-4H2
InChIKeySTGRBGUBTBZCFL-UHFFFAOYSA-N
XLogP0.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.09
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-2-(2-chloroethylsulfonyl)ethanamine?
The IUPAC name of N-chloro-2-(2-chloroethylsulfonyl)ethanamine (CID 54323468) is N-chloro-2-(2-chloroethylsulfonyl)ethanamine.
What is the SMILES notation for N-chloro-2-(2-chloroethylsulfonyl)ethanamine?
The canonical SMILES for N-chloro-2-(2-chloroethylsulfonyl)ethanamine is O=S(=O)(CCCl)CCNCl.
What is the InChIKey of N-chloro-2-(2-chloroethylsulfonyl)ethanamine?
The InChIKey is STGRBGUBTBZCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2NO2S/c5-1-3-10(8,9)4-2-7-6/h7H,1-4H2.
What are the key properties of N-chloro-2-(2-chloroethylsulfonyl)ethanamine?
N-chloro-2-(2-chloroethylsulfonyl)ethanamine has a molecular weight of 206.09 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-(2-chloroethylsulfonyl)ethanamine is sourced from PubChem (CID 54323468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).