3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide

C13H21FN2O3S — CID 107325879

IUPAC3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide
SMILESCOCCC(C)NS(=O)(=O)c1c(C)cc(F)c(N)c1C
InChIInChI=1S/C13H21FN2O3S/c1-8-7-11(14)12(15)10(3)13(8)20(17,18)16-9(2)5-6-19-4/h7,9,16H,5-6,15H2,1-4H3
InChIKeyOIEVLZUQNVJICK-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.73
Rot. Bonds6

About 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide

3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide (PubChem CID 107325879) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide
PubChem CID107325879
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide
SMILESCOCCC(C)NS(=O)(=O)c1c(C)cc(F)c(N)c1C
InChIInChI=1S/C13H21FN2O3S/c1-8-7-11(14)12(15)10(3)13(8)20(17,18)16-9(2)5-6-19-4/h7,9,16H,5-6,15H2,1-4H3
InChIKeyOIEVLZUQNVJICK-UHFFFAOYSA-N
XLogP1.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide with MolForge

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Related Compounds

3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 107325562
3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 107326172
3-amino-4-fluoro-N-(1-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 107325866
2-amino-6-fluoro-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64602215
2-fluoro-1-N-(4-methoxybutan-2-yl)benzene-1,4-disulfonamide
CID 62734262
3-amino-4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethylbenzenesulfonamide
CID 107326349
5-amino-2-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 65206608
5-amino-2-ethyl-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64602405
2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 80708118
5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
CID 64604818
2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 107325645
3-amino-N-(1-cyclopropylbutan-2-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325853

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide (CID 107325879) is 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide is COCCC(C)NS(=O)(=O)c1c(C)cc(F)c(N)c1C.
What is the InChIKey of 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide?
The InChIKey is OIEVLZUQNVJICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-8-7-11(14)12(15)10(3)13(8)20(17,18)16-9(2)5-6-19-4/h7,9,16H,5-6,15H2,1-4H3.
What are the key properties of 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide?
3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 107325879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).