5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide

C12H19FN2O2S — CID 28716385

IUPAC5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cc(CN)ccc1F
InChIInChI=1S/C12H19FN2O2S/c1-3-4-7-15(2)18(16,17)12-8-10(9-14)5-6-11(12)13/h5-6,8H,3-4,7,9,14H2,1-2H3
InChIKeyPEXUERZEVMORPJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.71
Rot. Bonds6

About 5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide

5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 28716385) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide
PubChem CID28716385
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Name5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cc(CN)ccc1F
InChIInChI=1S/C12H19FN2O2S/c1-3-4-7-15(2)18(16,17)12-8-10(9-14)5-6-11(12)13/h5-6,8H,3-4,7,9,14H2,1-2H3
InChIKeyPEXUERZEVMORPJ-UHFFFAOYSA-N
XLogP1.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide (CID 28716385) is 5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1cc(CN)ccc1F.
What is the InChIKey of 5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is PEXUERZEVMORPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-3-4-7-15(2)18(16,17)12-8-10(9-14)5-6-11(12)13/h5-6,8H,3-4,7,9,14H2,1-2H3.
What are the key properties of 5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide?
5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-butyl-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 28716385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).