2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide

C12H16FN3O4S — CID 76939387

IUPAC2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide
SMILESNC(=NO)c1cc(NS(=O)(=O)C2CCOCC2)ccc1F
InChIInChI=1S/C12H16FN3O4S/c13-11-2-1-8(7-10(11)12(14)15-17)16-21(18,19)9-3-5-20-6-4-9/h1-2,7,9,16-17H,3-6H2,(H2,14,15)
InChIKeyFXBSXLVRGWJBSJ-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.84
Rot. Bonds4

About 2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide

2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide (PubChem CID 76939387) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide
PubChem CID76939387
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide
SMILESNC(=NO)c1cc(NS(=O)(=O)C2CCOCC2)ccc1F
InChIInChI=1S/C12H16FN3O4S/c13-11-2-1-8(7-10(11)12(14)15-17)16-21(18,19)9-3-5-20-6-4-9/h1-2,7,9,16-17H,3-6H2,(H2,14,15)
InChIKeyFXBSXLVRGWJBSJ-UHFFFAOYSA-N
XLogP0.84
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

5-(cyclopentylsulfonylamino)-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 105361609
2-fluoro-N'-hydroxy-5-(sulfamoylamino)benzenecarboximidamide
CID 114959563
4-chloro-2-(cyclopropylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 77050486
4-chloro-2-(cyclopentylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 105361632
N-(3-methyl-4-sulfamoylphenyl)oxane-4-sulfonamide
CID 62049563
N-[3-(hydroxymethyl)phenyl]oxane-4-sulfonamide
CID 55031487
N-(4-amino-2-fluorophenyl)oxane-4-sulfonamide
CID 62048974
N-(2-amino-4,6-difluorophenyl)oxane-4-sulfonamide
CID 81313587
5-chloro-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 82490852
N-(3-acetylphenyl)oxane-4-sulfonamide
CID 62048626
4-(cyclopentylsulfonylamino)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 105361639
N-(6-amino-3-pyridinyl)oxane-4-sulfonamide
CID 62047735

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide (CID 76939387) is 2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide is NC(=NO)c1cc(NS(=O)(=O)C2CCOCC2)ccc1F.
What is the InChIKey of 2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide?
The InChIKey is FXBSXLVRGWJBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c13-11-2-1-8(7-10(11)12(14)15-17)16-21(18,19)9-3-5-20-6-4-9/h1-2,7,9,16-17H,3-6H2,(H2,14,15).
What are the key properties of 2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide?
2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide has a molecular weight of 317.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-5-(oxan-4-ylsulfonylamino)benzenecarboximidamide is sourced from PubChem (CID 76939387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).