3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide

C13H20FN3O2S — CID 106075398

IUPAC3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NN2CCCCC2)cc(CN)c1F
InChIInChI=1S/C13H20FN3O2S/c1-10-7-12(8-11(9-15)13(10)14)20(18,19)16-17-5-3-2-4-6-17/h7-8,16H,2-6,9,15H2,1H3
InChIKeyQTBAXOURHFOLHZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.27
Rot. Bonds4

About 3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide

3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide (PubChem CID 106075398) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide
PubChem CID106075398
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NN2CCCCC2)cc(CN)c1F
InChIInChI=1S/C13H20FN3O2S/c1-10-7-12(8-11(9-15)13(10)14)20(18,19)16-17-5-3-2-4-6-17/h7-8,16H,2-6,9,15H2,1H3
InChIKeyQTBAXOURHFOLHZ-UHFFFAOYSA-N
XLogP1.27
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide
CID 81435748
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
3-(aminomethyl)-4-fluoro-5-methyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113486198
3-(aminomethyl)-4-fluoro-5-methyl-N-phenylbenzenesulfonamide
CID 81434906
3-amino-4-chloro-5-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83012745
4-(aminomethyl)-3-methyl-N-morpholin-4-ylbenzenesulfonamide
CID 106919541
[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
CID 81428280
[5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylphenyl]methanamine
CID 81428114
3-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-5-methylbenzenesulfonamide
CID 106067800
1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine
CID 81427594
[2-fluoro-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 81435857
5-(aminomethyl)-2-bromo-3-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 106075431

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide (CID 106075398) is 3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)NN2CCCCC2)cc(CN)c1F.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide?
The InChIKey is QTBAXOURHFOLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-10-7-12(8-11(9-15)13(10)14)20(18,19)16-17-5-3-2-4-6-17/h7-8,16H,2-6,9,15H2,1H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide?
3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide has a molecular weight of 301.39 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 106075398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).