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

C9H17NO4S — CID 20536831

IUPAC2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid
SMILESC=CC(=O)N(CCCC)CCS(=O)(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-5-6-10(9(11)4-2)7-8-15(12,13)14/h4H,2-3,5-8H2,1H3,(H,12,13,14)
InChIKeyOXYLCGKBXXRQCN-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.69
Rot. Bonds7

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

2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid (PubChem CID 20536831) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid
PubChem CID20536831
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid
SMILESC=CC(=O)N(CCCC)CCS(=O)(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-5-6-10(9(11)4-2)7-8-15(12,13)14/h4H,2-3,5-8H2,1H3,(H,12,13,14)
InChIKeyOXYLCGKBXXRQCN-UHFFFAOYSA-N
XLogP0.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.69
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-[butyl(prop-2-enoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid (CID 20536831) is 2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid is C=CC(=O)N(CCCC)CCS(=O)(=O)O.
What is the InChIKey of 2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid?
The InChIKey is OXYLCGKBXXRQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-5-6-10(9(11)4-2)7-8-15(12,13)14/h4H,2-3,5-8H2,1H3,(H,12,13,14).
What are the key properties of 2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid?
2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid has a molecular weight of 235.30 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(prop-2-enoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 20536831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).