3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole

C13H15F2N5O5S — CID 158940201

IUPAC3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
SMILESNS(=O)(=O)NCCOc1nonc1C(Cc1cccc(C(F)F)c1)=NO
InChIInChI=1S/C13H15F2N5O5S/c14-12(15)9-3-1-2-8(6-9)7-10(18-21)11-13(20-25-19-11)24-5-4-17-26(16,22)23/h1-3,6,12,17,21H,4-5,7H2,(H2,16,22,23)
InChIKeyJKDNOCFEESKNQS-UHFFFAOYSA-N
MW391.36 g/mol
LogP0.60
Rot. Bonds9

About 3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole

3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole (PubChem CID 158940201) has the molecular formula C13H15F2N5O5S and a molecular weight of 391.36 g/mol. Its IUPAC name is 3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
PubChem CID158940201
Molecular FormulaC13H15F2N5O5S
Molecular Weight391.36 g/mol
Exact Mass391.08
IUPAC Name3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
SMILESNS(=O)(=O)NCCOc1nonc1C(Cc1cccc(C(F)F)c1)=NO
InChIInChI=1S/C13H15F2N5O5S/c14-12(15)9-3-1-2-8(6-9)7-10(18-21)11-13(20-25-19-11)24-5-4-17-26(16,22)23/h1-3,6,12,17,21H,4-5,7H2,(H2,16,22,23)
InChIKeyJKDNOCFEESKNQS-UHFFFAOYSA-N
XLogP0.60
TPSA152.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 50.60
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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Frequently Asked Questions

What is the IUPAC name of 3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole?
The IUPAC name of 3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole (CID 158940201) is 3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole?
The canonical SMILES for 3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole is NS(=O)(=O)NCCOc1nonc1C(Cc1cccc(C(F)F)c1)=NO.
What is the InChIKey of 3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole?
The InChIKey is JKDNOCFEESKNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O5S/c14-12(15)9-3-1-2-8(6-9)7-10(18-21)11-13(20-25-19-11)24-5-4-17-26(16,22)23/h1-3,6,12,17,21H,4-5,7H2,(H2,16,22,23).
What are the key properties of 3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole?
3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole has a molecular weight of 391.36 g/mol, XLogP of 0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-[[3-(difluoromethyl)phenyl]methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole is sourced from PubChem (CID 158940201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).