N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide

C12H15FN6O5S2 — CID 157479978

IUPACN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1cc(/N=C(\NO)c2nonc2S(=O)CCNS(N)(=O)=O)ccc1F
InChIInChI=1S/C12H15FN6O5S2/c1-7-6-8(2-3-9(7)13)16-11(17-20)10-12(19-24-18-10)25(21)5-4-15-26(14,22)23/h2-3,6,15,20H,4-5H2,1H3,(H,16,17)(H2,14,22,23)
InChIKeyHNNWWYZMYSIXPF-UHFFFAOYSA-N
MW406.42 g/mol
LogP-0.53
Rot. Bonds7

About N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 157479978) has the molecular formula C12H15FN6O5S2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID157479978
Molecular FormulaC12H15FN6O5S2
Molecular Weight406.42 g/mol
Exact Mass406.05
IUPAC NameN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1cc(/N=C(\NO)c2nonc2S(=O)CCNS(N)(=O)=O)ccc1F
InChIInChI=1S/C12H15FN6O5S2/c1-7-6-8(2-3-9(7)13)16-11(17-20)10-12(19-24-18-10)25(21)5-4-15-26(14,22)23/h2-3,6,15,20H,4-5H2,1H3,(H,16,17)(H2,14,22,23)
InChIKeyHNNWWYZMYSIXPF-UHFFFAOYSA-N
XLogP-0.53
TPSA172.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
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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Related Compounds

N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157380207
N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 165057506
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 160779501
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135895382
4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158752739
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 161276322
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
CID 145385734
CID 145385734
N'-(3-chloro-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158091560
4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158692010
4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 139521175

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide (CID 157479978) is N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide is Cc1cc(/N=C(\NO)c2nonc2S(=O)CCNS(N)(=O)=O)ccc1F.
What is the InChIKey of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is HNNWWYZMYSIXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN6O5S2/c1-7-6-8(2-3-9(7)13)16-11(17-20)10-12(19-24-18-10)25(21)5-4-15-26(14,22)23/h2-3,6,15,20H,4-5H2,1H3,(H,16,17)(H2,14,22,23).
What are the key properties of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 406.42 g/mol, XLogP of -0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 157479978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).