2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine

C5H11BrClNO2S — CID 19883897

IUPAC2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine
SMILESNCC(Br)CS(=O)(=O)CCCl
InChIInChI=1S/C5H11BrClNO2S/c6-5(3-8)4-11(9,10)2-1-7/h5H,1-4,8H2
InChIKeyUMAFQUIMHSQIJZ-UHFFFAOYSA-N
MW264.57 g/mol
LogP0.36
Rot. Bonds5

About 2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine

2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine (PubChem CID 19883897) has the molecular formula C5H11BrClNO2S and a molecular weight of 264.57 g/mol. Its IUPAC name is 2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine
PubChem CID19883897
Molecular FormulaC5H11BrClNO2S
Molecular Weight264.57 g/mol
Exact Mass262.94
IUPAC Name2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine
SMILESNCC(Br)CS(=O)(=O)CCCl
InChIInChI=1S/C5H11BrClNO2S/c6-5(3-8)4-11(9,10)2-1-7/h5H,1-4,8H2
InChIKeyUMAFQUIMHSQIJZ-UHFFFAOYSA-N
XLogP0.36
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.57
LogP ≤ 50.36
H-Bond Donors ≤ 51
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-bromo-3-(2-chloroethylsulfonyl)propan-1-amine?
The IUPAC name of 2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine (CID 19883897) is 2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine.
What is the SMILES notation for 2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine?
The canonical SMILES for 2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine is NCC(Br)CS(=O)(=O)CCCl.
What is the InChIKey of 2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine?
The InChIKey is UMAFQUIMHSQIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrClNO2S/c6-5(3-8)4-11(9,10)2-1-7/h5H,1-4,8H2.
What are the key properties of 2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine?
2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine has a molecular weight of 264.57 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2-chloroethylsulfonyl)propan-1-amine is sourced from PubChem (CID 19883897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).