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

C17H22BrFN4O4S — CID 172923355

IUPAC5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide
SMILES[2H]C([2H])([2H])N(C)S(=O)(=O)CCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C17H22BrFN4O4S/c1-23(2)28(25,26)9-5-3-4-6-15-17(22-27-21-15)16(20-24)11-12-7-8-14(19)13(18)10-12/h7-8,10,24H,3-6,9,11H2,1-2H3/b20-16+/i1D3
InChIKeyWWTUJSANSKFPRE-IPCIDWJISA-N
MW480.37 g/mol
LogP3.00
Rot. Bonds11

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

5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide (PubChem CID 172923355) has the molecular formula C17H22BrFN4O4S and a molecular weight of 480.37 g/mol. Its IUPAC name is 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methyl-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-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide
PubChem CID172923355
Molecular FormulaC17H22BrFN4O4S
Molecular Weight480.37 g/mol
Exact Mass479.07
IUPAC Name5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide
SMILES[2H]C([2H])([2H])N(C)S(=O)(=O)CCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C17H22BrFN4O4S/c1-23(2)28(25,26)9-5-3-4-6-15-17(22-27-21-15)16(20-24)11-12-7-8-14(19)13(18)10-12/h7-8,10,24H,3-6,9,11H2,1-2H3/b20-16+/i1D3
InChIKeyWWTUJSANSKFPRE-IPCIDWJISA-N
XLogP3.00
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-methyl-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-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide (CID 172923355) is 5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methyl-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-methyl-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-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide is [2H]C([2H])([2H])N(C)S(=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-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide?
The InChIKey is WWTUJSANSKFPRE-IPCIDWJISA-N. The full InChI is InChI=1S/C17H22BrFN4O4S/c1-23(2)28(25,26)9-5-3-4-6-15-17(22-27-21-15)16(20-24)11-12-7-8-14(19)13(18)10-12/h7-8,10,24H,3-6,9,11H2,1-2H3/b20-16+/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-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide?
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide has a molecular weight of 480.37 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 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-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide is sourced from PubChem (CID 172923355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).