N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

C21H32FN3O3S — CID 153389606

About N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 153389606) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 153389606
• Molecular Formula: C21H32FN3O3S
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.21
• IUPAC Name: N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: C/N=C(/C=C(\N)S(=O)NC(=O)Cc1c(C(C)C)cc(F)cc1C(C)C)C(C)(C)O
• InChI: InChI=1S/C21H32FN3O3S/c1-12(2)15-8-14(22)9-16(13(3)4)17(15)10-20(26)25-29(28)19(23)11-18(24-7)21(5,6)27/h8-9,11-13,27H,10,23H2,1-7H3,(H,25,26)/b19-11+,24-18-
• InChIKey: DANZDWDAXZQAKI-NFEQLZENSA-N
• XLogP: 3.04
• TPSA: 104.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (CID 153389606) is N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is C/N=C(/C=C(\N)S(=O)NC(=O)Cc1c(C(C)C)cc(F)cc1C(C)C)C(C)(C)O.

What is the InChIKey of N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is DANZDWDAXZQAKI-NFEQLZENSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c1-12(2)15-8-14(22)9-16(13(3)4)17(15)10-20(26)25-29(28)19(23)11-18(24-7)21(5,6)27/h8-9,11-13,27H,10,23H2,1-7H3,(H,25,26)/b19-11+,24-18-.

What are the key properties of N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 425.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 153389606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).