(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide

C₁₅H₂₀FNO₃S — CID 75407386

About (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 75407386) has the molecular formula C₁₅H₂₀FNO₃S and a molecular weight of 313.39 g/mol. Its IUPAC name is (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 75407386
• Molecular Formula: C₁₅H₂₀FNO₃S
• Molecular Weight: 313.39 g/mol
• Exact Mass: 313.11
• IUPAC Name: (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
• SMILES: CC(C)(C)S(=O)(=O)CCNC(=O)/C=C/c1ccc(F)cc1
• InChI: InChI=1S/C15H20FNO3S/c1-15(2,3)21(19,20)11-10-17-14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3,(H,17,18)/b9-6+
• InChIKey: RHKUHCQJHRKDON-RMKNXTFCSA-N
• XLogP: 2.17
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.39
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide (CID 75407386) is (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide is CC(C)(C)S(=O)(=O)CCNC(=O)/C=C/c1ccc(F)cc1.

What is the InChIKey of (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide?

The InChIKey is RHKUHCQJHRKDON-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-15(2,3)21(19,20)11-10-17-14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3,(H,17,18)/b9-6+.

What are the key properties of (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide?

(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 313.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 75407386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 75407386 — identifiers, structure, computed properties (public domain)

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