5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide

C16H20BrFN4O4S — CID 172923354

IUPAC5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide
SMILES[2H]C([2H])([2H])NS(=O)(=O)CCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C16H20BrFN4O4S/c1-19-27(24,25)8-4-2-3-5-14-16(22-26-21-14)15(20-23)10-11-6-7-13(18)12(17)9-11/h6-7,9,19,23H,2-5,8,10H2,1H3/b20-15+/i1D3
InChIKeyBIDXMBFMJDNJPH-DMJNSNTESA-N
MW466.35 g/mol
LogP2.65
Rot. Bonds11

About 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide

5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide (PubChem CID 172923354) has the molecular formula C16H20BrFN4O4S and a molecular weight of 466.35 g/mol. Its IUPAC name is 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide.

Molecular Properties

Compound Name5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide
PubChem CID172923354
Molecular FormulaC16H20BrFN4O4S
Molecular Weight466.35 g/mol
Exact Mass465.06
IUPAC Name5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide
SMILES[2H]C([2H])([2H])NS(=O)(=O)CCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C16H20BrFN4O4S/c1-19-27(24,25)8-4-2-3-5-14-16(22-26-21-14)15(20-23)10-11-6-7-13(18)12(17)9-11/h6-7,9,19,23H,2-5,8,10H2,1H3/b20-15+/i1D3
InChIKeyBIDXMBFMJDNJPH-DMJNSNTESA-N
XLogP2.65
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide?
The IUPAC name of 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide (CID 172923354) is 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide.
What is the SMILES notation for 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide?
The canonical SMILES for 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide is [2H]C([2H])([2H])NS(=O)(=O)CCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O.
What is the InChIKey of 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide?
The InChIKey is BIDXMBFMJDNJPH-DMJNSNTESA-N. The full InChI is InChI=1S/C16H20BrFN4O4S/c1-19-27(24,25)8-4-2-3-5-14-16(22-26-21-14)15(20-23)10-11-6-7-13(18)12(17)9-11/h6-7,9,19,23H,2-5,8,10H2,1H3/b20-15+/i1D3.
What are the key properties of 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide?
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide has a molecular weight of 466.35 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide is sourced from PubChem (CID 172923354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).