N-methylprop-2-enamide;propane-1-sulfonic acid

C7H15NO4S — CID 87912780

IUPACN-methylprop-2-enamide;propane-1-sulfonic acid
SMILESC=CC(=O)NC.CCCS(=O)(=O)O
InChIInChI=1S/C4H7NO.C3H8O3S/c1-3-4(6)5-2;1-2-3-7(4,5)6/h3H,1H2,2H3,(H,5,6);2-3H2,1H3,(H,4,5,6)
InChIKeyLFJIAQOELDZMAR-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.20
Rot. Bonds3

About N-methylprop-2-enamide;propane-1-sulfonic acid

N-methylprop-2-enamide;propane-1-sulfonic acid (PubChem CID 87912780) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is N-methylprop-2-enamide;propane-1-sulfonic acid.

Molecular Properties

Compound NameN-methylprop-2-enamide;propane-1-sulfonic acid
PubChem CID87912780
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC NameN-methylprop-2-enamide;propane-1-sulfonic acid
SMILESC=CC(=O)NC.CCCS(=O)(=O)O
InChIInChI=1S/C4H7NO.C3H8O3S/c1-3-4(6)5-2;1-2-3-7(4,5)6/h3H,1H2,2H3,(H,5,6);2-3H2,1H3,(H,4,5,6)
InChIKeyLFJIAQOELDZMAR-UHFFFAOYSA-N
XLogP0.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylprop-2-enamide;propane-1-sulfonic acid?
The IUPAC name of N-methylprop-2-enamide;propane-1-sulfonic acid (CID 87912780) is N-methylprop-2-enamide;propane-1-sulfonic acid.
What is the SMILES notation for N-methylprop-2-enamide;propane-1-sulfonic acid?
The canonical SMILES for N-methylprop-2-enamide;propane-1-sulfonic acid is C=CC(=O)NC.CCCS(=O)(=O)O.
What is the InChIKey of N-methylprop-2-enamide;propane-1-sulfonic acid?
The InChIKey is LFJIAQOELDZMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C3H8O3S/c1-3-4(6)5-2;1-2-3-7(4,5)6/h3H,1H2,2H3,(H,5,6);2-3H2,1H3,(H,4,5,6).
What are the key properties of N-methylprop-2-enamide;propane-1-sulfonic acid?
N-methylprop-2-enamide;propane-1-sulfonic acid has a molecular weight of 209.27 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylprop-2-enamide;propane-1-sulfonic acid is sourced from PubChem (CID 87912780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).