3-(benzenesulfonyl)prop-2-enamide

C9H9NO3S — CID 68852525

IUPAC3-(benzenesulfonyl)prop-2-enamide
SMILESNC(=O)C=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO3S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-7H,(H2,10,11)
InChIKeyJRGWNTHSTBWSTK-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.46
Rot. Bonds3

About 3-(benzenesulfonyl)prop-2-enamide

3-(benzenesulfonyl)prop-2-enamide (PubChem CID 68852525) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-(benzenesulfonyl)prop-2-enamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)prop-2-enamide
PubChem CID68852525
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name3-(benzenesulfonyl)prop-2-enamide
SMILESNC(=O)C=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO3S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-7H,(H2,10,11)
InChIKeyJRGWNTHSTBWSTK-UHFFFAOYSA-N
XLogP0.46
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)prop-2-enamide?
The IUPAC name of 3-(benzenesulfonyl)prop-2-enamide (CID 68852525) is 3-(benzenesulfonyl)prop-2-enamide.
What is the SMILES notation for 3-(benzenesulfonyl)prop-2-enamide?
The canonical SMILES for 3-(benzenesulfonyl)prop-2-enamide is NC(=O)C=CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)prop-2-enamide?
The InChIKey is JRGWNTHSTBWSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-7H,(H2,10,11).
What are the key properties of 3-(benzenesulfonyl)prop-2-enamide?
3-(benzenesulfonyl)prop-2-enamide has a molecular weight of 211.24 g/mol, XLogP of 0.46, 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 is sourced from PubChem (CID 68852525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).