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

C17H20BrFN4O4S — CID 172958716

IUPAC2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)C1CC1CCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C17H20BrFN4O4S/c1-23(2)28(25,26)16-9-11(16)4-6-14-17(22-27-21-14)15(20-24)8-10-3-5-13(19)12(18)7-10/h3,5,7,11,16,24H,4,6,8-9H2,1-2H3/b20-15+
InChIKeyRNJXXIPUEZZBEX-HMMYKYKNSA-N
MW475.34 g/mol
LogP2.60
Rot. Bonds8

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

2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide (PubChem CID 172958716) has the molecular formula C17H20BrFN4O4S and a molecular weight of 475.34 g/mol. Its IUPAC name is 2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide.

Molecular Properties

Compound Name2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide
PubChem CID172958716
Molecular FormulaC17H20BrFN4O4S
Molecular Weight475.34 g/mol
Exact Mass474.04
IUPAC Name2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)C1CC1CCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C17H20BrFN4O4S/c1-23(2)28(25,26)16-9-11(16)4-6-14-17(22-27-21-14)15(20-24)8-10-3-5-13(19)12(18)7-10/h3,5,7,11,16,24H,4,6,8-9H2,1-2H3/b20-15+
InChIKeyRNJXXIPUEZZBEX-HMMYKYKNSA-N
XLogP2.60
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide?
The IUPAC name of 2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide (CID 172958716) is 2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide.
What is the SMILES notation for 2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide?
The canonical SMILES for 2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide is CN(C)S(=O)(=O)C1CC1CCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O.
What is the InChIKey of 2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide?
The InChIKey is RNJXXIPUEZZBEX-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H20BrFN4O4S/c1-23(2)28(25,26)16-9-11(16)4-6-14-17(22-27-21-14)15(20-24)8-10-3-5-13(19)12(18)7-10/h3,5,7,11,16,24H,4,6,8-9H2,1-2H3/b20-15+.
What are the key properties of 2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide?
2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide has a molecular weight of 475.34 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide is sourced from PubChem (CID 172958716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).