2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide

C12H18FN3O4S — CID 79593088

IUPAC2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
SMILESCC(C)OCCS(=O)(=O)Nc1cccc(F)c1C(N)=NO
InChIInChI=1S/C12H18FN3O4S/c1-8(2)20-6-7-21(18,19)16-10-5-3-4-9(13)11(10)12(14)15-17/h3-5,8,16-17H,6-7H2,1-2H3,(H2,14,15)
InChIKeyJQJKLIXMQBMYDC-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.09
Rot. Bonds7

About 2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide

2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide (PubChem CID 79593088) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
PubChem CID79593088
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC Name2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
SMILESCC(C)OCCS(=O)(=O)Nc1cccc(F)c1C(N)=NO
InChIInChI=1S/C12H18FN3O4S/c1-8(2)20-6-7-21(18,19)16-10-5-3-4-9(13)11(10)12(14)15-17/h3-5,8,16-17H,6-7H2,1-2H3,(H2,14,15)
InChIKeyJQJKLIXMQBMYDC-UHFFFAOYSA-N
XLogP1.09
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.09
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

2-fluoro-N'-hydroxy-6-(2-methoxyethylsulfamoylamino)benzenecarboximidamide
CID 114816573
N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
CID 79593806
N-(3-hydroxy-2-methylphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594475
N-(2-hydroxy-3-methylphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594821
2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide
CID 79593105
N-(3-bromo-2-hydroxyphenyl)-2-propan-2-yloxyethanesulfonamide
CID 81495801
N-(2-amino-5-fluorophenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594056
5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 82015535
N-[2-(ethylaminomethyl)phenyl]-2-propan-2-yloxyethanesulfonamide
CID 79594398
N-[2-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide
CID 82013391
2-fluoro-N'-hydroxy-6-propan-2-yloxybenzenecarboximidamide
CID 74881969
N-(2-amino-4-hydroxyphenyl)-2-propan-2-yloxyethanesulfonamide
CID 107697822

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide (CID 79593088) is 2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide is CC(C)OCCS(=O)(=O)Nc1cccc(F)c1C(N)=NO.
What is the InChIKey of 2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide?
The InChIKey is JQJKLIXMQBMYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-8(2)20-6-7-21(18,19)16-10-5-3-4-9(13)11(10)12(14)15-17/h3-5,8,16-17H,6-7H2,1-2H3,(H2,14,15).
What are the key properties of 2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide?
2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide has a molecular weight of 319.36 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide is sourced from PubChem (CID 79593088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).