3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide

C12H18FN3O3S — CID 77031947

IUPAC3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
SMILESCS(=O)(=O)CCCNCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C12H18FN3O3S/c1-20(18,19)6-2-5-15-8-10-4-3-9(7-11(10)13)12(14)16-17/h3-4,7,15,17H,2,5-6,8H2,1H3,(H2,14,16)
InChIKeyRNTFCQLCRVUMGO-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.44
Rot. Bonds7

About 3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide (PubChem CID 77031947) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
PubChem CID77031947
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
SMILESCS(=O)(=O)CCCNCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C12H18FN3O3S/c1-20(18,19)6-2-5-15-8-10-4-3-9(7-11(10)13)12(14)16-17/h3-4,7,15,17H,2,5-6,8H2,1H3,(H2,14,16)
InChIKeyRNTFCQLCRVUMGO-UHFFFAOYSA-N
XLogP0.44
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 77031243
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
3-fluoro-N'-hydroxy-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816592
3-fluoro-N'-hydroxy-4-[(2-methoxyethylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816593
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide
CID 76930247
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
CID 106148635
4-[[(4-chlorophenyl)sulfonylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 141280678

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide (CID 77031947) is 3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide is CS(=O)(=O)CCCNCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide?
The InChIKey is RNTFCQLCRVUMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-20(18,19)6-2-5-15-8-10-4-3-9(7-11(10)13)12(14)16-17/h3-4,7,15,17H,2,5-6,8H2,1H3,(H2,14,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide has a molecular weight of 303.36 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77031947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).