2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid

C6H11NO4S — CID 20536836

IUPAC2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid
SMILESC=CC(=O)N(C)CCS(=O)(=O)O
InChIInChI=1S/C6H11NO4S/c1-3-6(8)7(2)4-5-12(9,10)11/h3H,1,4-5H2,2H3,(H,9,10,11)
InChIKeyLOYNLLWKJPTFHZ-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.48
Rot. Bonds4

About 2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid

2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid (PubChem CID 20536836) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid
PubChem CID20536836
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid
SMILESC=CC(=O)N(C)CCS(=O)(=O)O
InChIInChI=1S/C6H11NO4S/c1-3-6(8)7(2)4-5-12(9,10)11/h3H,1,4-5H2,2H3,(H,9,10,11)
InChIKeyLOYNLLWKJPTFHZ-UHFFFAOYSA-N
XLogP-0.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
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 2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid (CID 20536836) is 2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid is C=CC(=O)N(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid?
The InChIKey is LOYNLLWKJPTFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-3-6(8)7(2)4-5-12(9,10)11/h3H,1,4-5H2,2H3,(H,9,10,11).
What are the key properties of 2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid?
2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid has a molecular weight of 193.22 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(prop-2-enoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 20536836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).