3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide

C12H19FN2O2S — CID 115421550

IUPAC3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C12H19FN2O2S/c1-4-8(2)7-15-18(16,17)10-5-9(3)12(13)11(14)6-10/h5-6,8,15H,4,7,14H2,1-3H3
InChIKeyZAXMDLSOCLGMPN-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.04
Rot. Bonds5

About 3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide

3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide (PubChem CID 115421550) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
PubChem CID115421550
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Name3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C12H19FN2O2S/c1-4-8(2)7-15-18(16,17)10-5-9(3)12(13)11(14)6-10/h5-6,8,15H,4,7,14H2,1-3H3
InChIKeyZAXMDLSOCLGMPN-UHFFFAOYSA-N
XLogP2.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115421255
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421066
2-amino-4,5-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 62699271
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
CID 115421268
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211
N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
CID 119972485
3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide
CID 114414737
5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 114625611

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide (CID 115421550) is 3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide is CCC(C)CNS(=O)(=O)c1cc(C)c(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide?
The InChIKey is ZAXMDLSOCLGMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-4-8(2)7-15-18(16,17)10-5-9(3)12(13)11(14)6-10/h5-6,8,15H,4,7,14H2,1-3H3.
What are the key properties of 3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide?
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 115421550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).