3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide

C13H21FN2O3S2 — CID 107326172

IUPAC3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NC(C)CCS(C)=O
InChIInChI=1S/C13H21FN2O3S2/c1-8-7-11(14)12(15)10(3)13(8)21(18,19)16-9(2)5-6-20(4)17/h7,9,16H,5-6,15H2,1-4H3
InChIKeyYKUDHVQYMZDFHX-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.46
Rot. Bonds6

About 3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide

3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide (PubChem CID 107326172) has the molecular formula C13H21FN2O3S2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
PubChem CID107326172
Molecular FormulaC13H21FN2O3S2
Molecular Weight336.45 g/mol
Exact Mass336.10
IUPAC Name3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NC(C)CCS(C)=O
InChIInChI=1S/C13H21FN2O3S2/c1-8-7-11(14)12(15)10(3)13(8)21(18,19)16-9(2)5-6-20(4)17/h7,9,16H,5-6,15H2,1-4H3
InChIKeyYKUDHVQYMZDFHX-UHFFFAOYSA-N
XLogP1.46
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 107325562
3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 107325879
3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 114380242
3-amino-4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethylbenzenesulfonamide
CID 107326349
3-amino-4-fluoro-N-(1-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 107325866
4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 106919600
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
3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 115669263
3-amino-4-fluoro-2,6-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 107325687
2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
3-amino-N-(2-cyclopropyl-2-hydroxyethyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325826

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide (CID 107326172) is 3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)NC(C)CCS(C)=O.
What is the InChIKey of 3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The InChIKey is YKUDHVQYMZDFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S2/c1-8-7-11(14)12(15)10(3)13(8)21(18,19)16-9(2)5-6-20(4)17/h7,9,16H,5-6,15H2,1-4H3.
What are the key properties of 3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide has a molecular weight of 336.45 g/mol, XLogP of 1.46, 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-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 107326172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).