Propyl 2-(prop-2-enoylamino)butane-2-sulfonate

C₁₀H₁₉NO₄S — CID 175545788

About Propyl 2-(prop-2-enoylamino)butane-2-sulfonate

Propyl 2-(prop-2-enoylamino)butane-2-sulfonate (PubChem CID 175545788) has the molecular formula C₁₀H₁₉NO₄S and a molecular weight of 249.33 g/mol. Its IUPAC name is propyl 2-(prop-2-enoylamino)butane-2-sulfonate.

Molecular Properties

• Compound Name: Propyl 2-(prop-2-enoylamino)butane-2-sulfonate
• PubChem CID: 175545788
• Molecular Formula: C₁₀H₁₉NO₄S
• Molecular Weight: 249.33 g/mol
• Exact Mass: 249.10
• IUPAC Name: propyl 2-(prop-2-enoylamino)butane-2-sulfonate
• SMILES: C=CC(=O)NC(C)(CC)S(=O)(=O)OCCC
• InChI: InChI=1S/C10H19NO4S/c1-5-8-15-16(13,14)10(4,7-3)11-9(12)6-2/h6H,2,5,7-8H2,1,3-4H3,(H,11,12)
• InChIKey: WDZRYYZGDDZEST-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	249.33
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Propyl 2-(prop-2-enoylamino)butane-2-sulfonate?

The IUPAC name of Propyl 2-(prop-2-enoylamino)butane-2-sulfonate (CID 175545788) is propyl 2-(prop-2-enoylamino)butane-2-sulfonate.

What is the SMILES notation for Propyl 2-(prop-2-enoylamino)butane-2-sulfonate?

The canonical SMILES for Propyl 2-(prop-2-enoylamino)butane-2-sulfonate is C=CC(=O)NC(C)(CC)S(=O)(=O)OCCC.

What is the InChIKey of Propyl 2-(prop-2-enoylamino)butane-2-sulfonate?

The InChIKey is WDZRYYZGDDZEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-5-8-15-16(13,14)10(4,7-3)11-9(12)6-2/h6H,2,5,7-8H2,1,3-4H3,(H,11,12).

What are the key properties of Propyl 2-(prop-2-enoylamino)butane-2-sulfonate?

Propyl 2-(prop-2-enoylamino)butane-2-sulfonate has a molecular weight of 249.33 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Propyl 2-(prop-2-enoylamino)butane-2-sulfonate is sourced from PubChem (CID 175545788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175545788 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.