3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole

C13H16FN5O5S — CID 172948082

IUPAC3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
SMILESCc1ccc(C/C(=N\O)c2nonc2OCCNS(N)(=O)=O)cc1F
InChIInChI=1S/C13H16FN5O5S/c1-8-2-3-9(6-10(8)14)7-11(17-20)12-13(19-24-18-12)23-5-4-16-25(15,21)22/h2-3,6,16,20H,4-5,7H2,1H3,(H2,15,21,22)/b17-11+
InChIKeySLOGVZLOURTEKG-GZTJUZNOSA-N
MW373.37 g/mol
LogP0.11
Rot. Bonds8

About 3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole

3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole (PubChem CID 172948082) has the molecular formula C13H16FN5O5S and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
PubChem CID172948082
Molecular FormulaC13H16FN5O5S
Molecular Weight373.37 g/mol
Exact Mass373.09
IUPAC Name3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
SMILESCc1ccc(C/C(=N\O)c2nonc2OCCNS(N)(=O)=O)cc1F
InChIInChI=1S/C13H16FN5O5S/c1-8-2-3-9(6-10(8)14)7-11(17-20)12-13(19-24-18-12)23-5-4-16-25(15,21)22/h2-3,6,16,20H,4-5,7H2,1H3,(H2,15,21,22)/b17-11+
InChIKeySLOGVZLOURTEKG-GZTJUZNOSA-N
XLogP0.11
TPSA152.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.11
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
CID 158940201
3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole
CID 172936222
3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole
CID 172953954
4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid
CID 158352743
3-[C-[(4-fluoro-3-methoxyphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole
CID 157339875
(NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
CID 172953952
N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 139521126
6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide
CID 172934912
N-[1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-ylmethyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluoro-3-methylphenyl)ethylidene]hydroxylamine
CID 161418971
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide
CID 172923354
4-[4-(1-acetylcyclopropyl)-4-oxobutoxy]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;2-(amino-methylidene-oxo-λ6-sulfanyl)-N-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]acetamide;2-(amino-methylidene-oxo-λ6-sulfanyl)-N-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-N-methylacetamide;2-(amino-methylidene-oxo-λ6-sulfanyl)-N-[2-[[4-[C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]acetamide;2-(amino-methylidene-oxo-λ6-sulfanyl)-N-[2-[[4-[N-hydroxy-C-[(3-methylphenyl)methyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]acetamide;bis(N'-(3-chloro-4-fluorophenyl)-4-(4,6-dioxoheptoxy)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);N-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(methyl-methylidene-oxo-λ6-sulfanyl)acetamide
CID 159701335
(3-fluoro-4-methylphenyl)methanesulfonamide
CID 63648807

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole?
The IUPAC name of 3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole (CID 172948082) is 3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole?
The canonical SMILES for 3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole is Cc1ccc(C/C(=N\O)c2nonc2OCCNS(N)(=O)=O)cc1F.
What is the InChIKey of 3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole?
The InChIKey is SLOGVZLOURTEKG-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H16FN5O5S/c1-8-2-3-9(6-10(8)14)7-11(17-20)12-13(19-24-18-12)23-5-4-16-25(15,21)22/h2-3,6,16,20H,4-5,7H2,1H3,(H2,15,21,22)/b17-11+.
What are the key properties of 3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole?
3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole has a molecular weight of 373.37 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole is sourced from PubChem (CID 172948082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).