N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide

C13H16F3N7O3S — CID 137306200

IUPACN-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCNc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C13H16F3N7O3S/c1-27(17,25)19-6-5-18-11-10(22-26-23-11)12(21-24)20-9-4-2-3-8(7-9)13(14,15)16/h2-4,7,24H,5-6H2,1H3,(H,18,23)(H,20,21)(H2,17,19,25)
InChIKeyYRJIRFBYWFPJQQ-UHFFFAOYSA-N
MW407.38 g/mol
LogP1.74
Rot. Bonds7

About N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide

N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137306200) has the molecular formula C13H16F3N7O3S and a molecular weight of 407.38 g/mol. Its IUPAC name is N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137306200
Molecular FormulaC13H16F3N7O3S
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC NameN-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCNc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C13H16F3N7O3S/c1-27(17,25)19-6-5-18-11-10(22-26-23-11)12(21-24)20-9-4-2-3-8(7-9)13(14,15)16/h2-4,7,24H,5-6H2,1H3,(H,18,23)(H,20,21)(H2,17,19,25)
InChIKeyYRJIRFBYWFPJQQ-UHFFFAOYSA-N
XLogP1.74
TPSA148.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.74
H-Bond Donors ≤ 55
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-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (CID 137306200) is N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)NCCNc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO.
What is the InChIKey of N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is YRJIRFBYWFPJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7O3S/c1-27(17,25)19-6-5-18-11-10(22-26-23-11)12(21-24)20-9-4-2-3-8(7-9)13(14,15)16/h2-4,7,24H,5-6H2,1H3,(H,18,23)(H,20,21)(H2,17,19,25).
What are the key properties of N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 407.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137306200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).