N-methylsulfonylbut-2-enamide

C5H9NO3S — CID 76618127

IUPACN-methylsulfonylbut-2-enamide
SMILESCC=CC(=O)NS(C)(=O)=O
InChIInChI=1S/C5H9NO3S/c1-3-4-5(7)6-10(2,8)9/h3-4H,1-2H3,(H,6,7)
InChIKeyCUPVPXAUGMDDMU-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.36
Rot. Bonds2

About N-methylsulfonylbut-2-enamide

N-methylsulfonylbut-2-enamide (PubChem CID 76618127) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is N-methylsulfonylbut-2-enamide.

Molecular Properties

Compound NameN-methylsulfonylbut-2-enamide
PubChem CID76618127
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC NameN-methylsulfonylbut-2-enamide
SMILESCC=CC(=O)NS(C)(=O)=O
InChIInChI=1S/C5H9NO3S/c1-3-4-5(7)6-10(2,8)9/h3-4H,1-2H3,(H,6,7)
InChIKeyCUPVPXAUGMDDMU-UHFFFAOYSA-N
XLogP-0.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.36
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 N-methylsulfonylbut-2-enamide?
The IUPAC name of N-methylsulfonylbut-2-enamide (CID 76618127) is N-methylsulfonylbut-2-enamide.
What is the SMILES notation for N-methylsulfonylbut-2-enamide?
The canonical SMILES for N-methylsulfonylbut-2-enamide is CC=CC(=O)NS(C)(=O)=O.
What is the InChIKey of N-methylsulfonylbut-2-enamide?
The InChIKey is CUPVPXAUGMDDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-3-4-5(7)6-10(2,8)9/h3-4H,1-2H3,(H,6,7).
What are the key properties of N-methylsulfonylbut-2-enamide?
N-methylsulfonylbut-2-enamide has a molecular weight of 163.20 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonylbut-2-enamide is sourced from PubChem (CID 76618127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).