3-(benzenesulfonyl)prop-2-enamide;dihydrochloride

C9H11Cl2NO3S — CID 129105097

IUPAC3-(benzenesulfonyl)prop-2-enamide;dihydrochloride
SMILESCl.Cl.NC(=O)C=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO3S.2ClH/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;;/h1-7H,(H2,10,11);2*1H
InChIKeyLEKPJBGGJVVTBF-UHFFFAOYSA-N
MW284.16 g/mol
LogP1.30
Rot. Bonds3

About 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride

3-(benzenesulfonyl)prop-2-enamide;dihydrochloride (PubChem CID 129105097) has the molecular formula C9H11Cl2NO3S and a molecular weight of 284.16 g/mol. Its IUPAC name is 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name3-(benzenesulfonyl)prop-2-enamide;dihydrochloride
PubChem CID129105097
Molecular FormulaC9H11Cl2NO3S
Molecular Weight284.16 g/mol
Exact Mass282.98
IUPAC Name3-(benzenesulfonyl)prop-2-enamide;dihydrochloride
SMILESCl.Cl.NC(=O)C=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO3S.2ClH/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;;/h1-7H,(H2,10,11);2*1H
InChIKeyLEKPJBGGJVVTBF-UHFFFAOYSA-N
XLogP1.30
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride 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 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride?
The IUPAC name of 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride (CID 129105097) is 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride.
What is the SMILES notation for 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride?
The canonical SMILES for 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride is Cl.Cl.NC(=O)C=CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride?
The InChIKey is LEKPJBGGJVVTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S.2ClH/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;;/h1-7H,(H2,10,11);2*1H.
What are the key properties of 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride?
3-(benzenesulfonyl)prop-2-enamide;dihydrochloride has a molecular weight of 284.16 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)prop-2-enamide;dihydrochloride is sourced from PubChem (CID 129105097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).