N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide

C6H12ClNO2S — CID 81429093

IUPACN-[(E)-4-chlorobut-2-enyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC/C=C/CCl
InChIInChI=1S/C6H12ClNO2S/c1-2-11(9,10)8-6-4-3-5-7/h3-4,8H,2,5-6H2,1H3/b4-3+
InChIKeyYAIGJOUPKQGDFZ-ONEGZZNKSA-N
MW197.69 g/mol
LogP0.72
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide

N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide (PubChem CID 81429093) has the molecular formula C6H12ClNO2S and a molecular weight of 197.69 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]ethanesulfonamide
PubChem CID81429093
Molecular FormulaC6H12ClNO2S
Molecular Weight197.69 g/mol
Exact Mass197.03
IUPAC NameN-[(E)-4-chlorobut-2-enyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC/C=C/CCl
InChIInChI=1S/C6H12ClNO2S/c1-2-11(9,10)8-6-4-3-5-7/h3-4,8H,2,5-6H2,1H3/b4-3+
InChIKeyYAIGJOUPKQGDFZ-ONEGZZNKSA-N
XLogP0.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide 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-[(E)-4-chlorobut-2-enyl]ethanesulfonamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide (CID 81429093) is N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide is CCS(=O)(=O)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide?
The InChIKey is YAIGJOUPKQGDFZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H12ClNO2S/c1-2-11(9,10)8-6-4-3-5-7/h3-4,8H,2,5-6H2,1H3/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide?
N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide has a molecular weight of 197.69 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]ethanesulfonamide is sourced from PubChem (CID 81429093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).