N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine

C15H24ClN3O2S — CID 84593758

IUPACN-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine
SMILESCN1CCN(c2cccc(Cl)c2CNCCS(C)(=O)=O)CC1
InChIInChI=1S/C15H24ClN3O2S/c1-18-7-9-19(10-8-18)15-5-3-4-14(16)13(15)12-17-6-11-22(2,20)21/h3-5,17H,6-12H2,1-2H3
InChIKeyWYGAXMPKZXBUKA-UHFFFAOYSA-N
MW345.90 g/mol
LogP1.23
Rot. Bonds6

About N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine

N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine (PubChem CID 84593758) has the molecular formula C15H24ClN3O2S and a molecular weight of 345.90 g/mol. Its IUPAC name is N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine
PubChem CID84593758
Molecular FormulaC15H24ClN3O2S
Molecular Weight345.90 g/mol
Exact Mass345.13
IUPAC NameN-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine
SMILESCN1CCN(c2cccc(Cl)c2CNCCS(C)(=O)=O)CC1
InChIInChI=1S/C15H24ClN3O2S/c1-18-7-9-19(10-8-18)15-5-3-4-14(16)13(15)12-17-6-11-22(2,20)21/h3-5,17H,6-12H2,1-2H3
InChIKeyWYGAXMPKZXBUKA-UHFFFAOYSA-N
XLogP1.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine (CID 84593758) is N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine is CN1CCN(c2cccc(Cl)c2CNCCS(C)(=O)=O)CC1.
What is the InChIKey of N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine?
The InChIKey is WYGAXMPKZXBUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2S/c1-18-7-9-19(10-8-18)15-5-3-4-14(16)13(15)12-17-6-11-22(2,20)21/h3-5,17H,6-12H2,1-2H3.
What are the key properties of N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine?
N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine has a molecular weight of 345.90 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 84593758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).