3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide

C12H19FN2O2S2 — CID 106083184

IUPAC3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C12H19FN2O2S2/c1-3-18-8-9(2)15-19(16,17)11-4-5-12(13)10(6-11)7-14/h4-6,9,15H,3,7-8,14H2,1-2H3
InChIKeyIUGLRMMMPNJULK-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.70
Rot. Bonds7

About 3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide

3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide (PubChem CID 106083184) has the molecular formula C12H19FN2O2S2 and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
PubChem CID106083184
Molecular FormulaC12H19FN2O2S2
Molecular Weight306.43 g/mol
Exact Mass306.09
IUPAC Name3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C12H19FN2O2S2/c1-3-18-8-9(2)15-19(16,17)11-4-5-12(13)10(6-11)7-14/h4-6,9,15H,3,7-8,14H2,1-2H3
InChIKeyIUGLRMMMPNJULK-UHFFFAOYSA-N
XLogP1.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499
4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083429
3-(aminomethyl)-N-(1-ethoxypropan-2-yl)-4-fluorobenzenesulfonamide
CID 63288410
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 115662785
4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 107652840
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide
CID 63289077
4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 106083339
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
5-amino-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 113498915
4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083225
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623
3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide (CID 106083184) is 3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide is CCSCC(C)NS(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide?
The InChIKey is IUGLRMMMPNJULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S2/c1-3-18-8-9(2)15-19(16,17)11-4-5-12(13)10(6-11)7-14/h4-6,9,15H,3,7-8,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide?
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106083184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).