N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine

C6H14ClNO2S — CID 65026497

IUPACN-(2-chloroethyl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCCCl
InChIInChI=1S/C6H14ClNO2S/c1-11(9,10)6-2-4-8-5-3-7/h8H,2-6H2,1H3
InChIKeyPTCPHSDRDFMMOY-UHFFFAOYSA-N
MW199.70 g/mol
LogP0.25
Rot. Bonds6

About N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine

N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine (PubChem CID 65026497) has the molecular formula C6H14ClNO2S and a molecular weight of 199.70 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methylsulfonylpropan-1-amine
PubChem CID65026497
Molecular FormulaC6H14ClNO2S
Molecular Weight199.70 g/mol
Exact Mass199.04
IUPAC NameN-(2-chloroethyl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCCCl
InChIInChI=1S/C6H14ClNO2S/c1-11(9,10)6-2-4-8-5-3-7/h8H,2-6H2,1H3
InChIKeyPTCPHSDRDFMMOY-UHFFFAOYSA-N
XLogP0.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.70
LogP ≤ 50.25
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'}

Analyze N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-Methanesulfonylpropyl)(methyl)amine hydrochloride
CID 137952128
3-[(2-Chloroethyl)amino]thiolane-1,1-dione
CID 4918558
2-(2-chloroethylsulfonyl)-N-ethylethanamine
CID 19020952
2-(2-chloroethylsulfonyl)-N-methylethanamine
CID 19078098
3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine
CID 19078105
N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine
CID 19078114
3-(2-chloroethylsulfonyl)-N-propylpropan-1-amine
CID 19078115
N-[2-(2-chloroethylsulfonyl)ethyl]butan-1-amine
CID 19078116
3-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine
CID 19078138
2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine
CID 19078140
N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine
CID 19078145
3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine
CID 19834423

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine (CID 65026497) is N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCCCl.
What is the InChIKey of N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine?
The InChIKey is PTCPHSDRDFMMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO2S/c1-11(9,10)6-2-4-8-5-3-7/h8H,2-6H2,1H3.
What are the key properties of N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine?
N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine has a molecular weight of 199.70 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 65026497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).