5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide

C13H21FN2O3S — CID 106053966

IUPAC5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc(CN)cc(F)c1C
InChIInChI=1S/C13H21FN2O3S/c1-10-12(14)7-11(9-15)8-13(10)20(17,18)16-5-3-4-6-19-2/h7-8,16H,3-6,9,15H2,1-2H3
InChIKeyDIKNODXVCJMXOK-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.30
Rot. Bonds8

About 5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide

5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide (PubChem CID 106053966) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
PubChem CID106053966
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc(CN)cc(F)c1C
InChIInChI=1S/C13H21FN2O3S/c1-10-12(14)7-11(9-15)8-13(10)20(17,18)16-5-3-4-6-19-2/h7-8,16H,3-6,9,15H2,1-2H3
InChIKeyDIKNODXVCJMXOK-UHFFFAOYSA-N
XLogP1.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.30
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

5-(aminomethyl)-3-fluoro-N-(5-methoxypentyl)-2-methylbenzenesulfonamide
CID 106092701
4-(aminomethyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 106054066
5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
CID 106051739
5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 106053951
2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide
CID 106002047
5-(aminomethyl)-N-(cyclohexylmethyl)-3-fluoro-2-methylbenzenesulfonamide
CID 106027797
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 106049882
5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106411399
5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide
CID 106066514
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064732
4-(aminomethyl)-2-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 106051244
5-amino-2,4-dimethoxy-N-(4-methoxybutyl)benzenesulfonamide
CID 102945974

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide (CID 106053966) is 5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide is COCCCCNS(=O)(=O)c1cc(CN)cc(F)c1C.
What is the InChIKey of 5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide?
The InChIKey is DIKNODXVCJMXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-10-12(14)7-11(9-15)8-13(10)20(17,18)16-5-3-4-6-19-2/h7-8,16H,3-6,9,15H2,1-2H3.
What are the key properties of 5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide?
5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106053966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).