N,1-dichloro-N-ethylmethanesulfonamide

C3H7Cl2NO2S — CID 118574558

IUPACN,1-dichloro-N-ethylmethanesulfonamide
SMILESCCN(Cl)S(=O)(=O)CCl
InChIInChI=1S/C3H7Cl2NO2S/c1-2-6(5)9(7,8)3-4/h2-3H2,1H3
InChIKeyXTWFIAGYBWWMNT-UHFFFAOYSA-N
MW192.07 g/mol
LogP0.99
Rot. Bonds3

About N,1-dichloro-N-ethylmethanesulfonamide

N,1-dichloro-N-ethylmethanesulfonamide (PubChem CID 118574558) has the molecular formula C3H7Cl2NO2S and a molecular weight of 192.07 g/mol. Its IUPAC name is N,1-dichloro-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN,1-dichloro-N-ethylmethanesulfonamide
PubChem CID118574558
Molecular FormulaC3H7Cl2NO2S
Molecular Weight192.07 g/mol
Exact Mass190.96
IUPAC NameN,1-dichloro-N-ethylmethanesulfonamide
SMILESCCN(Cl)S(=O)(=O)CCl
InChIInChI=1S/C3H7Cl2NO2S/c1-2-6(5)9(7,8)3-4/h2-3H2,1H3
InChIKeyXTWFIAGYBWWMNT-UHFFFAOYSA-N
XLogP0.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.07
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,1-dichloro-N-ethylmethanesulfonamide 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-dichloro-N-ethylmethanesulfonamide?
The IUPAC name of N,1-dichloro-N-ethylmethanesulfonamide (CID 118574558) is N,1-dichloro-N-ethylmethanesulfonamide.
What is the SMILES notation for N,1-dichloro-N-ethylmethanesulfonamide?
The canonical SMILES for N,1-dichloro-N-ethylmethanesulfonamide is CCN(Cl)S(=O)(=O)CCl.
What is the InChIKey of N,1-dichloro-N-ethylmethanesulfonamide?
The InChIKey is XTWFIAGYBWWMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl2NO2S/c1-2-6(5)9(7,8)3-4/h2-3H2,1H3.
What are the key properties of N,1-dichloro-N-ethylmethanesulfonamide?
N,1-dichloro-N-ethylmethanesulfonamide has a molecular weight of 192.07 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dichloro-N-ethylmethanesulfonamide is sourced from PubChem (CID 118574558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).