N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

C14H15ClFN7O4S — CID 175435336

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CCC=C1CNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C14H15ClFN7O4S/c15-10-6-8(3-4-11(10)16)19-14(20-24)12-13(22-27-21-12)18-7-9-2-1-5-23(9)28(17,25)26/h2-4,6,24H,1,5,7H2,(H,18,22)(H,19,20)(H2,17,25,26)
InChIKeyMABZPEBSGSOGLQ-UHFFFAOYSA-N
MW431.84 g/mol
LogP1.12
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 175435336) has the molecular formula C14H15ClFN7O4S and a molecular weight of 431.84 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID175435336
Molecular FormulaC14H15ClFN7O4S
Molecular Weight431.84 g/mol
Exact Mass431.06
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CCC=C1CNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C14H15ClFN7O4S/c15-10-6-8(3-4-11(10)16)19-14(20-24)12-13(22-27-21-12)18-7-9-2-1-5-23(9)28(17,25)26/h2-4,6,24H,1,5,7H2,(H,18,22)(H,19,20)(H2,17,25,26)
InChIKeyMABZPEBSGSOGLQ-UHFFFAOYSA-N
XLogP1.12
TPSA158.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 175435336) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)N1CCC=C1CNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MABZPEBSGSOGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN7O4S/c15-10-6-8(3-4-11(10)16)19-14(20-24)12-13(22-27-21-12)18-7-9-2-1-5-23(9)28(17,25)26/h2-4,6,24H,1,5,7H2,(H,18,22)(H,19,20)(H2,17,25,26).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 431.84 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 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-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 175435336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).