3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

C13H20FN3O3S — CID 76917370

IUPAC3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H20FN3O3S/c1-10(2)9-17(7-6-13(15)16-18)21(19,20)12-5-3-4-11(14)8-12/h3-5,8,10,18H,6-7,9H2,1-2H3,(H2,15,16)
InChIKeyDZHLNDQLKTWZRA-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.61
Rot. Bonds7

About 3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (PubChem CID 76917370) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
PubChem CID76917370
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H20FN3O3S/c1-10(2)9-17(7-6-13(15)16-18)21(19,20)12-5-3-4-11(14)8-12/h3-5,8,10,18H,6-7,9H2,1-2H3,(H2,15,16)
InChIKeyDZHLNDQLKTWZRA-UHFFFAOYSA-N
XLogP1.61
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992999
N'-hydroxy-3-[2-methylpropyl(methylsulfonyl)amino]propanimidamide
CID 76917335
2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 18170875
3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911520
3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 103100639
3-fluoro-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 3835270
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538
N'-hydroxy-3-[2-methylpropyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanimidamide
CID 103415668
3-amino-N-[2-(dimethylamino)ethyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 63322704
2-[(4-fluorophenyl)sulfonyl-propylamino]-N'-hydroxyethanimidamide
CID 76927441
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-fluoro-2-hydroxy-N-(2-methylpropyl)benzamide
CID 115299504
3-[ethylsulfamoyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 104978381

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (CID 76917370) is 3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is CC(C)CN(CCC(N)=NO)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is DZHLNDQLKTWZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-10(2)9-17(7-6-13(15)16-18)21(19,20)12-5-3-4-11(14)8-12/h3-5,8,10,18H,6-7,9H2,1-2H3,(H2,15,16).
What are the key properties of 3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 317.39 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76917370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).