N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline

C13H19Cl2NO2S — CID 107867414

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline
SMILESCCC(CCl)(CCl)Nc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C13H19Cl2NO2S/c1-3-13(9-14,10-15)16-11-5-7-12(8-6-11)19(17,18)4-2/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyKTPOLYPZHKLYDN-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.52
Rot. Bonds7

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline

N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline (PubChem CID 107867414) has the molecular formula C13H19Cl2NO2S and a molecular weight of 324.27 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline
PubChem CID107867414
Molecular FormulaC13H19Cl2NO2S
Molecular Weight324.27 g/mol
Exact Mass323.05
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline
SMILESCCC(CCl)(CCl)Nc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C13H19Cl2NO2S/c1-3-13(9-14,10-15)16-11-5-7-12(8-6-11)19(17,18)4-2/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyKTPOLYPZHKLYDN-UHFFFAOYSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline 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-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline (CID 107867414) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline is CCC(CCl)(CCl)Nc1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline?
The InChIKey is KTPOLYPZHKLYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO2S/c1-3-13(9-14,10-15)16-11-5-7-12(8-6-11)19(17,18)4-2/h5-8,16H,3-4,9-10H2,1-2H3.
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline has a molecular weight of 324.27 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline is sourced from PubChem (CID 107867414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).