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

C12H19FN2O2S2 — CID 106083339

IUPAC4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(CN)cc1F
InChIInChI=1S/C12H19FN2O2S2/c1-3-18-8-9(2)15-19(16,17)12-5-4-10(7-14)6-11(12)13/h4-6,9,15H,3,7-8,14H2,1-2H3
InChIKeyXZHYWTNMTBNLBE-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.70
Rot. Bonds7

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

4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide (PubChem CID 106083339) has the molecular formula C12H19FN2O2S2 and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
PubChem CID106083339
Molecular FormulaC12H19FN2O2S2
Molecular Weight306.43 g/mol
Exact Mass306.09
IUPAC Name4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(CN)cc1F
InChIInChI=1S/C12H19FN2O2S2/c1-3-18-8-9(2)15-19(16,17)12-5-4-10(7-14)6-11(12)13/h4-6,9,15H,3,7-8,14H2,1-2H3
InChIKeyXZHYWTNMTBNLBE-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

4-(aminomethyl)-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 114140395
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 106084609
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide
CID 106083355
5-amino-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 113498915
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079744
N-(1-aminopropan-2-yl)-4-chloro-2-fluorobenzenesulfonamide
CID 63731769
N-(1-ethylsulfanylpropan-2-yl)-2-methoxy-4-(methylaminomethyl)benzenesulfonamide
CID 106083434
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
CID 106084642
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079695
4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 79190769
4-(ethylaminomethyl)-2-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106028813

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide (CID 106083339) is 4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide is CCSCC(C)NS(=O)(=O)c1ccc(CN)cc1F.
What is the InChIKey of 4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide?
The InChIKey is XZHYWTNMTBNLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S2/c1-3-18-8-9(2)15-19(16,17)12-5-4-10(7-14)6-11(12)13/h4-6,9,15H,3,7-8,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide?
4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-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 4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106083339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).