3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide

C12H19FN2O2S — CID 28716883

IUPAC3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C12H19FN2O2S/c1-9(2)5-6-15-18(16,17)11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6,8,14H2,1-2H3
InChIKeyGJAHPZDSYYHYDC-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.61
Rot. Bonds6

About 3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 28716883) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
PubChem CID28716883
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Name3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C12H19FN2O2S/c1-9(2)5-6-15-18(16,17)11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6,8,14H2,1-2H3
InChIKeyGJAHPZDSYYHYDC-UHFFFAOYSA-N
XLogP1.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 28716684
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499
3-(aminomethyl)-N-[2-(ethylsulfamoyl)ethyl]-4-fluorobenzenesulfonamide
CID 106335878
3-(aminomethyl)-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 63288638
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea
CID 83117043
3-(aminomethyl)-N-(2-cyclopentyloxyethyl)-4-fluorobenzenesulfonamide
CID 63827191
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide
CID 63289077
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide
CID 119972812

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide (CID 28716883) is 3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCNS(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is GJAHPZDSYYHYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-9(2)5-6-15-18(16,17)11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6,8,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 28716883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).