3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide

C12H18BrFN2O2S2 — CID 106080886

IUPAC3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
SMILESCSC(C)(C)CNS(=O)(=O)c1cc(Br)cc(CN)c1F
InChIInChI=1S/C12H18BrFN2O2S2/c1-12(2,19-3)7-16-20(17,18)10-5-9(13)4-8(6-15)11(10)14/h4-5,16H,6-7,15H2,1-3H3
InChIKeyVUYMGIBVSTYIDD-UHFFFAOYSA-N
MW385.32 g/mol
LogP2.47
Rot. Bonds6

About 3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide

3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106080886) has the molecular formula C12H18BrFN2O2S2 and a molecular weight of 385.32 g/mol. Its IUPAC name is 3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106080886
Molecular FormulaC12H18BrFN2O2S2
Molecular Weight385.32 g/mol
Exact Mass384.00
IUPAC Name3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
SMILESCSC(C)(C)CNS(=O)(=O)c1cc(Br)cc(CN)c1F
InChIInChI=1S/C12H18BrFN2O2S2/c1-12(2,19-3)7-16-20(17,18)10-5-9(13)4-8(6-15)11(10)14/h4-5,16H,6-7,15H2,1-3H3
InChIKeyVUYMGIBVSTYIDD-UHFFFAOYSA-N
XLogP2.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-ethyl-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080861
3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 106017574
3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106051560
3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 106078416
3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-4-pyridinyl)benzenesulfonamide
CID 106071278
3-(aminomethyl)-5-bromo-2-fluoro-N-(6-methyl-3-pyridinyl)benzenesulfonamide
CID 106073213
5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106002264
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823
[3-(aminomethyl)-5-bromo-2-fluorophenyl]methanamine
CID 53474963
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283753
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106085043
5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032600

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide (CID 106080886) is 3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide is CSC(C)(C)CNS(=O)(=O)c1cc(Br)cc(CN)c1F.
What is the InChIKey of 3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is VUYMGIBVSTYIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2O2S2/c1-12(2,19-3)7-16-20(17,18)10-5-9(13)4-8(6-15)11(10)14/h4-5,16H,6-7,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide?
3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 385.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106080886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).