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

C15H16F3N7O4S — CID 168867808

IUPACN-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CCC=C1CNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO
InChIInChI=1S/C15H16F3N7O4S/c16-15(17,18)9-3-5-10(6-4-9)21-14(22-26)12-13(24-29-23-12)20-8-11-2-1-7-25(11)30(19,27)28/h2-6,26H,1,7-8H2,(H,20,24)(H,21,22)(H2,19,27,28)
InChIKeyQWWUGCFPUYWHDT-UHFFFAOYSA-N
MW447.40 g/mol
LogP1.35
Rot. Bonds6

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

N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 168867808) has the molecular formula C15H16F3N7O4S and a molecular weight of 447.40 g/mol. Its IUPAC name is N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID168867808
Molecular FormulaC15H16F3N7O4S
Molecular Weight447.40 g/mol
Exact Mass447.09
IUPAC NameN-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CCC=C1CNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO
InChIInChI=1S/C15H16F3N7O4S/c16-15(17,18)9-3-5-10(6-4-9)21-14(22-26)12-13(24-29-23-12)20-8-11-2-1-7-25(11)30(19,27)28/h2-6,26H,1,7-8H2,(H,20,24)(H,21,22)(H2,19,27,28)
InChIKeyQWWUGCFPUYWHDT-UHFFFAOYSA-N
XLogP1.35
TPSA158.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 51.35
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-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (CID 168867808) is N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)N1CCC=C1CNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO.
What is the InChIKey of N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is QWWUGCFPUYWHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7O4S/c16-15(17,18)9-3-5-10(6-4-9)21-14(22-26)12-13(24-29-23-12)20-8-11-2-1-7-25(11)30(19,27)28/h2-6,26H,1,7-8H2,(H,20,24)(H,21,22)(H2,19,27,28).
What are the key properties of N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 447.40 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(1-sulfamoyl-2,3-dihydropyrrol-5-yl)methylamino]-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 168867808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).