(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine

C17H18BrF3N4O4S — CID 172922664

About (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine

(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine (PubChem CID 172922664) has the molecular formula C17H18BrF3N4O4S and a molecular weight of 511.32 g/mol. Its IUPAC name is (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
• PubChem CID: 172922664
• Molecular Formula: C17H18BrF3N4O4S
• Molecular Weight: 511.32 g/mol
• Exact Mass: 510.02
• IUPAC Name: (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
• SMILES: O=S(=O)(CCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)N1CC(F)(F)C1
• InChI: InChI=1S/C17H18BrF3N4O4S/c18-12-7-11(4-5-13(12)19)8-15(22-26)16-14(23-29-24-16)3-1-2-6-30(27,28)25-9-17(20,21)10-25/h4-5,7,26H,1-3,6,8-10H2/b22-15+
• InChIKey: HQNVJVUCCCMHFG-PXLXIMEGSA-N
• XLogP: 3.00
• TPSA: 108.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.32
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?

The IUPAC name of (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine (CID 172922664) is (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine.

What is the SMILES notation for (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?

The canonical SMILES for (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine is O=S(=O)(CCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)N1CC(F)(F)C1.

What is the InChIKey of (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?

The InChIKey is HQNVJVUCCCMHFG-PXLXIMEGSA-N. The full InChI is InChI=1S/C17H18BrF3N4O4S/c18-12-7-11(4-5-13(12)19)8-15(22-26)16-14(23-29-24-16)3-1-2-6-30(27,28)25-9-17(20,21)10-25/h4-5,7,26H,1-3,6,8-10H2/b22-15+.

What are the key properties of (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine?

(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine has a molecular weight of 511.32 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 172922664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).