N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide

C12H15ClFN7O4S — CID 135895380

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C12H15ClFN7O4S/c13-8-6-7(2-3-9(8)14)18-12(19-22)10-11(21-25-20-10)16-4-1-5-17-26(15,23)24/h2-3,6,17,22H,1,4-5H2,(H,16,21)(H,18,19)(H2,15,23,24)
InChIKeyGEEKZOQCGSPGBL-UHFFFAOYSA-N
MW407.82 g/mol
LogP0.51
Rot. Bonds8

About N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135895380) has the molecular formula C12H15ClFN7O4S and a molecular weight of 407.82 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135895380
Molecular FormulaC12H15ClFN7O4S
Molecular Weight407.82 g/mol
Exact Mass407.06
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C12H15ClFN7O4S/c13-8-6-7(2-3-9(8)14)18-12(19-22)10-11(21-25-20-10)16-4-1-5-17-26(15,23)24/h2-3,6,17,22H,1,4-5H2,(H,16,21)(H,18,19)(H2,15,23,24)
InChIKeyGEEKZOQCGSPGBL-UHFFFAOYSA-N
XLogP0.51
TPSA167.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 50.51
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'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135895380) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is GEEKZOQCGSPGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN7O4S/c13-8-6-7(2-3-9(8)14)18-12(19-22)10-11(21-25-20-10)16-4-1-5-17-26(15,23)24/h2-3,6,17,22H,1,4-5H2,(H,16,21)(H,18,19)(H2,15,23,24).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 407.82 g/mol, XLogP of 0.51, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(sulfamoylamino)propylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135895380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).