3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide

C10H15FN2O3S — CID 28716684

IUPAC3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C10H15FN2O3S/c1-16-5-4-13-17(14,15)9-2-3-10(11)8(6-9)7-12/h2-3,6,13H,4-5,7,12H2,1H3
InChIKeyINNYAJZNICIZIX-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.21
Rot. Bonds6

About 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 28716684) has the molecular formula C10H15FN2O3S and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID28716684
Molecular FormulaC10H15FN2O3S
Molecular Weight262.31 g/mol
Exact Mass262.08
IUPAC Name3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C10H15FN2O3S/c1-16-5-4-13-17(14,15)9-2-3-10(11)8(6-9)7-12/h2-3,6,13H,4-5,7,12H2,1H3
InChIKeyINNYAJZNICIZIX-UHFFFAOYSA-N
XLogP0.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.21
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

4-(aminomethyl)-N-(2-methoxyethyl)-3-methylbenzenesulfonamide
CID 106919075
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 81457810
3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982
3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 28716883
3-(aminomethyl)-N-(2-cyclopentyloxyethyl)-4-fluorobenzenesulfonamide
CID 63827191
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
3-(aminomethyl)-N-[2-(ethylsulfamoyl)ethyl]-4-fluorobenzenesulfonamide
CID 106335878
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea
CID 83117043
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 63288206
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
3-(aminomethyl)-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 63288638

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide (CID 28716684) is 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is INNYAJZNICIZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O3S/c1-16-5-4-13-17(14,15)9-2-3-10(11)8(6-9)7-12/h2-3,6,13H,4-5,7,12H2,1H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 262.31 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 28716684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).