N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide

C13H14FN5O5S — CID 137287892

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)CCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C13H14FN5O5S/c14-8-2-1-7-5-10(9(7)6-8)16-12(17-20)11-13(19-24-18-11)23-3-4-25(15,21)22/h1-2,6,10,20H,3-5H2,(H,16,17)(H2,15,21,22)/t10-/m0/s1
InChIKeyNGMIQFNLTFNVIO-JTQLQIEISA-N
MW371.35 g/mol
LogP-0.10
Rot. Bonds6

About N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide

N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137287892) has the molecular formula C13H14FN5O5S and a molecular weight of 371.35 g/mol. Its IUPAC name is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137287892
Molecular FormulaC13H14FN5O5S
Molecular Weight371.35 g/mol
Exact Mass371.07
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)CCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C13H14FN5O5S/c14-8-2-1-7-5-10(9(7)6-8)16-12(17-20)11-13(19-24-18-11)23-3-4-25(15,21)22/h1-2,6,10,20H,3-5H2,(H,16,17)(H2,15,21,22)/t10-/m0/s1
InChIKeyNGMIQFNLTFNVIO-JTQLQIEISA-N
XLogP-0.10
TPSA152.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide (CID 137287892) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)CCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO.
What is the InChIKey of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NGMIQFNLTFNVIO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14FN5O5S/c14-8-2-1-7-5-10(9(7)6-8)16-12(17-20)11-13(19-24-18-11)23-3-4-25(15,21)22/h1-2,6,10,20H,3-5H2,(H,16,17)(H2,15,21,22)/t10-/m0/s1.
What are the key properties of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide?
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 371.35 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(2-sulfamoylethoxy)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137287892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).