N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide

C27H32N4O4S — CID 178094043

About N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide (PubChem CID 178094043) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide
• PubChem CID: 178094043
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide
• SMILES: CCS(=O)(=O)c1ccc2nccc(Oc3ccc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)cc3C)c2c1
• InChI: InChI=1S/C27H32N4O4S/c1-6-36(33,34)21-8-9-23-22(15-21)25(11-12-29-23)35-24-10-7-19(13-18(24)2)14-26(32)31-20(16-28)17-30-27(3,4)5/h7-13,15-17H,6,14,28H2,1-5H3,(H,31,32)/b20-16+,30-17+
• InChIKey: AUROKKNRAVOVFU-NZAXMBIUSA-N
• XLogP: 4.46
• TPSA: 123.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide?

The IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide (CID 178094043) is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide.

What is the SMILES notation for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide?

The canonical SMILES for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide is CCS(=O)(=O)c1ccc2nccc(Oc3ccc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)cc3C)c2c1.

What is the InChIKey of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide?

The InChIKey is AUROKKNRAVOVFU-NZAXMBIUSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-6-36(33,34)21-8-9-23-22(15-21)25(11-12-29-23)35-24-10-7-19(13-18(24)2)14-26(32)31-20(16-28)17-30-27(3,4)5/h7-13,15-17H,6,14,28H2,1-5H3,(H,31,32)/b20-16+,30-17+.

What are the key properties of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide?

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide has a molecular weight of 508.64 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide is sourced from PubChem (CID 178094043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).