3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide

C13H20FN3O2S — CID 107329497

IUPAC3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)S(=O)(=O)c1c(C)cc(F)cc1C
InChIInChI=1S/C13H20FN3O2S/c1-4-17(6-5-12(15)16)20(18,19)13-9(2)7-11(14)8-10(13)3/h7-8H,4-6H2,1-3H3,(H3,15,16)
InChIKeyMNOMCQNJGHPZKT-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.78
Rot. Bonds6

About 3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide

3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide (PubChem CID 107329497) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide.

Molecular Properties

Compound Name3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide
PubChem CID107329497
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)S(=O)(=O)c1c(C)cc(F)cc1C
InChIInChI=1S/C13H20FN3O2S/c1-4-17(6-5-12(15)16)20(18,19)13-9(2)7-11(14)8-10(13)3/h7-8H,4-6H2,1-3H3,(H3,15,16)
InChIKeyMNOMCQNJGHPZKT-UHFFFAOYSA-N
XLogP1.78
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]ethanimidamide
CID 107329498
4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 69170687
N-ethyl-4-fluoro-2,6-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 107327365
N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107479241
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide
CID 114346088
4-amino-N-butyl-N-ethyl-2,6-dimethylbenzenesulfonamide
CID 79589441
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
CID 107327646
methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate
CID 107326909
N-ethyl-4-hydrazinyl-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107327891
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107493796
N-[4-[4-[4-[4-aminobutyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide
CID 11115779
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]-N'-hydroxypropanimidamide
CID 107328384

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide?
The IUPAC name of 3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide (CID 107329497) is 3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide.
What is the SMILES notation for 3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide?
The canonical SMILES for 3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide is [H]/N=C(\N)CCN(CC)S(=O)(=O)c1c(C)cc(F)cc1C.
What is the InChIKey of 3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide?
The InChIKey is MNOMCQNJGHPZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-4-17(6-5-12(15)16)20(18,19)13-9(2)7-11(14)8-10(13)3/h7-8H,4-6H2,1-3H3,(H3,15,16).
What are the key properties of 3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide?
3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide has a molecular weight of 301.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide is sourced from PubChem (CID 107329497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).