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

C14H16FN5O5S — CID 137287912

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(3-sulfamoylpropoxy)-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)CCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C14H16FN5O5S/c15-9-3-2-8-6-11(10(8)7-9)17-13(18-21)12-14(20-25-19-12)24-4-1-5-26(16,22)23/h2-3,7,11,21H,1,4-6H2,(H,17,18)(H2,16,22,23)/t11-/m0/s1
InChIKeySXFYOMZOXUCNIF-NSHDSACASA-N
MW385.38 g/mol
LogP0.29
Rot. Bonds7

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

N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(3-sulfamoylpropoxy)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137287912) has the molecular formula C14H16FN5O5S and a molecular weight of 385.38 g/mol. Its IUPAC name is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(3-sulfamoylpropoxy)-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-(3-sulfamoylpropoxy)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137287912
Molecular FormulaC14H16FN5O5S
Molecular Weight385.38 g/mol
Exact Mass385.09
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(3-sulfamoylpropoxy)-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)CCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C14H16FN5O5S/c15-9-3-2-8-6-11(10(8)7-9)17-13(18-21)12-14(20-25-19-12)24-4-1-5-26(16,22)23/h2-3,7,11,21H,1,4-6H2,(H,17,18)(H2,16,22,23)/t11-/m0/s1
InChIKeySXFYOMZOXUCNIF-NSHDSACASA-N
XLogP0.29
TPSA152.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-sulfamoylpropoxy)-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-(3-sulfamoylpropoxy)-1,2,5-oxadiazole-3-carboximidamide (CID 137287912) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(3-sulfamoylpropoxy)-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-(3-sulfamoylpropoxy)-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-(3-sulfamoylpropoxy)-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)CCCOc1nonc1/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-(3-sulfamoylpropoxy)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is SXFYOMZOXUCNIF-NSHDSACASA-N. The full InChI is InChI=1S/C14H16FN5O5S/c15-9-3-2-8-6-11(10(8)7-9)17-13(18-21)12-14(20-25-19-12)24-4-1-5-26(16,22)23/h2-3,7,11,21H,1,4-6H2,(H,17,18)(H2,16,22,23)/t11-/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-(3-sulfamoylpropoxy)-1,2,5-oxadiazole-3-carboximidamide?
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-(3-sulfamoylpropoxy)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 385.38 g/mol, XLogP of 0.29, 7 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-(3-sulfamoylpropoxy)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137287912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).