N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide

C25H31NO3S — CID 67935172

About N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide

N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide (PubChem CID 67935172) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide
• PubChem CID: 67935172
• Molecular Formula: C25H31NO3S
• Molecular Weight: 425.59 g/mol
• Exact Mass: 425.20
• IUPAC Name: N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide
• SMILES: CCNS(=O)(=O)c1ccc(C=CC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C25H31NO3S/c1-6-26-30(28,29)20-11-7-18(8-12-20)9-14-23(27)19-10-13-21-22(17-19)25(4,5)16-15-24(21,2)3/h7-14,17,26H,6,15-16H2,1-5H3
• InChIKey: HLNFYYRHCNRUJH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.59
LogP ≤ 5	5.23
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 N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide?

The IUPAC name of N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide (CID 67935172) is N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide.

What is the SMILES notation for N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide?

The canonical SMILES for N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide is CCNS(=O)(=O)c1ccc(C=CC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide?

The InChIKey is HLNFYYRHCNRUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-6-26-30(28,29)20-11-7-18(8-12-20)9-14-23(27)19-10-13-21-22(17-19)25(4,5)16-15-24(21,2)3/h7-14,17,26H,6,15-16H2,1-5H3.

What are the key properties of N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide?

N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide has a molecular weight of 425.59 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 67935172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).