N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide

C14H17F3N6O4S — CID 135895391

IUPACN-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCCNc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C14H17F3N6O4S/c1-28(25,26)19-7-3-6-18-12-11(22-27-23-12)13(21-24)20-10-5-2-4-9(8-10)14(15,16)17/h2,4-5,8,19,24H,3,6-7H2,1H3,(H,18,23)(H,20,21)
InChIKeyNQNWGOYDURQABD-UHFFFAOYSA-N
MW422.39 g/mol
LogP1.50
Rot. Bonds8

About N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide

N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135895391) has the molecular formula C14H17F3N6O4S and a molecular weight of 422.39 g/mol. Its IUPAC name is N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135895391
Molecular FormulaC14H17F3N6O4S
Molecular Weight422.39 g/mol
Exact Mass422.10
IUPAC NameN-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCCNc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C14H17F3N6O4S/c1-28(25,26)19-7-3-6-18-12-11(22-27-23-12)13(21-24)20-10-5-2-4-9(8-10)14(15,16)17/h2,4-5,8,19,24H,3,6-7H2,1H3,(H,18,23)(H,20,21)
InChIKeyNQNWGOYDURQABD-UHFFFAOYSA-N
XLogP1.50
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 51.50
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-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (CID 135895391) is N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)NCCCNc1nonc1/C(=N/c1cccc(C(F)(F)F)c1)NO.
What is the InChIKey of N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NQNWGOYDURQABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O4S/c1-28(25,26)19-7-3-6-18-12-11(22-27-23-12)13(21-24)20-10-5-2-4-9(8-10)14(15,16)17/h2,4-5,8,19,24H,3,6-7H2,1H3,(H,18,23)(H,20,21).
What are the key properties of N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 422.39 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[3-(methanesulfonamido)propylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135895391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).