6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide

C17H22BrFN4O4S — CID 172934912

IUPAC6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide
SMILESCNS(=O)(=O)CCCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C17H22BrFN4O4S/c1-20-28(25,26)9-5-3-2-4-6-15-17(23-27-22-15)16(21-24)11-12-7-8-14(19)13(18)10-12/h7-8,10,20,24H,2-6,9,11H2,1H3/b21-16+
InChIKeyQKLREBMKOQHAFX-LTGZKZEYSA-N
MW477.36 g/mol
LogP3.04
Rot. Bonds11

About 6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide

6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide (PubChem CID 172934912) has the molecular formula C17H22BrFN4O4S and a molecular weight of 477.36 g/mol. Its IUPAC name is 6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide.

Molecular Properties

Compound Name6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide
PubChem CID172934912
Molecular FormulaC17H22BrFN4O4S
Molecular Weight477.36 g/mol
Exact Mass476.05
IUPAC Name6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide
SMILESCNS(=O)(=O)CCCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C17H22BrFN4O4S/c1-20-28(25,26)9-5-3-2-4-6-15-17(23-27-22-15)16(21-24)11-12-7-8-14(19)13(18)10-12/h7-8,10,20,24H,2-6,9,11H2,1H3/b21-16+
InChIKeyQKLREBMKOQHAFX-LTGZKZEYSA-N
XLogP3.04
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 53.04
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 6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide?
The IUPAC name of 6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide (CID 172934912) is 6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide.
What is the SMILES notation for 6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide?
The canonical SMILES for 6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide is CNS(=O)(=O)CCCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O.
What is the InChIKey of 6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide?
The InChIKey is QKLREBMKOQHAFX-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H22BrFN4O4S/c1-20-28(25,26)9-5-3-2-4-6-15-17(23-27-22-15)16(21-24)11-12-7-8-14(19)13(18)10-12/h7-8,10,20,24H,2-6,9,11H2,1H3/b21-16+.
What are the key properties of 6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide?
6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide has a molecular weight of 477.36 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide is sourced from PubChem (CID 172934912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).