N-(2-chloroethyl)-2-propylsulfonylethanamine

C7H16ClNO2S — CID 106730959

IUPACN-(2-chloroethyl)-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCCCl
InChIInChI=1S/C7H16ClNO2S/c1-2-6-12(10,11)7-5-9-4-3-8/h9H,2-7H2,1H3
InChIKeyVLFQIKMZNHEPLJ-UHFFFAOYSA-N
MW213.73 g/mol
LogP0.64
Rot. Bonds7

About N-(2-chloroethyl)-2-propylsulfonylethanamine

N-(2-chloroethyl)-2-propylsulfonylethanamine (PubChem CID 106730959) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-propylsulfonylethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-propylsulfonylethanamine
PubChem CID106730959
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC NameN-(2-chloroethyl)-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCCCl
InChIInChI=1S/C7H16ClNO2S/c1-2-6-12(10,11)7-5-9-4-3-8/h9H,2-7H2,1H3
InChIKeyVLFQIKMZNHEPLJ-UHFFFAOYSA-N
XLogP0.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-N-(2-propylsulfonylethyl)ethanamine
CID 106723762
N-[2-(2-propylsulfonylethylamino)ethyl]acetamide
CID 106723232
2-cyclopropyl-N-(2-propylsulfonylethyl)ethanamine
CID 106723908
1-propylsulfonylpropane
CID 11709
6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine
CID 114125695
N'-[2-(2-chloroethylsulfonyl)ethyl]ethane-1,2-diamine
CID 19744980
ethyl 3-(2-propylsulfonylethylamino)propanoate
CID 106723560
3-(chloromethyl)-N-(2-propylsulfonylethyl)pentan-3-amine
CID 106731053
methyl 2-(2-propylsulfonylethylamino)acetate
CID 106722896
3-[2-(2-propylsulfonylethylamino)ethylsulfanyl]propan-1-ol
CID 106310342
2-[3-(2-propylsulfonylethylamino)propoxy]ethanol
CID 106309894
N-(2-propylsulfonylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 106723752

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-propylsulfonylethanamine?
The IUPAC name of N-(2-chloroethyl)-2-propylsulfonylethanamine (CID 106730959) is N-(2-chloroethyl)-2-propylsulfonylethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2-propylsulfonylethanamine?
The canonical SMILES for N-(2-chloroethyl)-2-propylsulfonylethanamine is CCCS(=O)(=O)CCNCCCl.
What is the InChIKey of N-(2-chloroethyl)-2-propylsulfonylethanamine?
The InChIKey is VLFQIKMZNHEPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO2S/c1-2-6-12(10,11)7-5-9-4-3-8/h9H,2-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-2-propylsulfonylethanamine?
N-(2-chloroethyl)-2-propylsulfonylethanamine has a molecular weight of 213.73 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-propylsulfonylethanamine is sourced from PubChem (CID 106730959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).