N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C15H19FN6O4S — CID 137297295

IUPACN'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCNc1nonc1/C(=N/C1CCc2ccc(F)cc21)NO
InChIInChI=1S/C15H19FN6O4S/c1-27(24,25)18-7-6-17-14-13(21-26-22-14)15(20-23)19-12-5-3-9-2-4-10(16)8-11(9)12/h2,4,8,12,18,23H,3,5-7H2,1H3,(H,17,22)(H,19,20)
InChIKeyJOKNZVQPKJMKIP-UHFFFAOYSA-N
MW398.42 g/mol
LogP0.58
Rot. Bonds7

About N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137297295) has the molecular formula C15H19FN6O4S and a molecular weight of 398.42 g/mol. Its IUPAC name is N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137297295
Molecular FormulaC15H19FN6O4S
Molecular Weight398.42 g/mol
Exact Mass398.12
IUPAC NameN'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCNc1nonc1/C(=N/C1CCc2ccc(F)cc21)NO
InChIInChI=1S/C15H19FN6O4S/c1-27(24,25)18-7-6-17-14-13(21-26-22-14)15(20-23)19-12-5-3-9-2-4-10(16)8-11(9)12/h2,4,8,12,18,23H,3,5-7H2,1H3,(H,17,22)(H,19,20)
InChIKeyJOKNZVQPKJMKIP-UHFFFAOYSA-N
XLogP0.58
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.58
H-Bond Donors ≤ 54
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'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 137297295) is N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)NCCNc1nonc1/C(=N/C1CCc2ccc(F)cc21)NO.
What is the InChIKey of N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is JOKNZVQPKJMKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O4S/c1-27(24,25)18-7-6-17-14-13(21-26-22-14)15(20-23)19-12-5-3-9-2-4-10(16)8-11(9)12/h2,4,8,12,18,23H,3,5-7H2,1H3,(H,17,22)(H,19,20).
What are the key properties of N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 398.42 g/mol, XLogP of 0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137297295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).