5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide

C13H21FN2O2S2 — CID 106084609

IUPAC5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(CN)ccc1F
InChIInChI=1S/C13H21FN2O2S2/c1-3-19-7-6-10(2)16-20(17,18)13-8-11(9-15)4-5-12(13)14/h4-5,8,10,16H,3,6-7,9,15H2,1-2H3
InChIKeyVZIZGLYXSKTHBD-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.09
Rot. Bonds8

About 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide

5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide (PubChem CID 106084609) has the molecular formula C13H21FN2O2S2 and a molecular weight of 320.46 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide
PubChem CID106084609
Molecular FormulaC13H21FN2O2S2
Molecular Weight320.46 g/mol
Exact Mass320.10
IUPAC Name5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(CN)ccc1F
InChIInChI=1S/C13H21FN2O2S2/c1-3-19-7-6-10(2)16-20(17,18)13-8-11(9-15)4-5-12(13)14/h4-5,8,10,16H,3,6-7,9,15H2,1-2H3
InChIKeyVZIZGLYXSKTHBD-UHFFFAOYSA-N
XLogP2.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106084558
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
CID 106084642
5-(aminomethyl)-N-(1-ethoxypropan-2-yl)-2-fluorobenzenesulfonamide
CID 106054235
4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 106083339
4-(aminomethyl)-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 114140395
5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 106079096
5-(aminomethyl)-2-ethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106080192
3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106084701
5-amino-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 113498915
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
CID 106084683
5-(aminomethyl)-2-fluoro-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068482
5-(aminomethyl)-2-bromo-N-pentan-2-ylbenzenesulfonamide
CID 106046490

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide (CID 106084609) is 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1cc(CN)ccc1F.
What is the InChIKey of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide?
The InChIKey is VZIZGLYXSKTHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S2/c1-3-19-7-6-10(2)16-20(17,18)13-8-11(9-15)4-5-12(13)14/h4-5,8,10,16H,3,6-7,9,15H2,1-2H3.
What are the key properties of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide?
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide has a molecular weight of 320.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106084609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).