2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide

C9H18F3N3O2S2 — CID 106433776

IUPAC2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide
SMILESNCC1CCCCN1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S2/c10-9(11,12)18-6-4-14-19(16,17)15-5-2-1-3-8(15)7-13/h8,14H,1-7,13H2
InChIKeyROKPUCOCPYELJI-UHFFFAOYSA-N
MW321.39 g/mol
LogP0.89
Rot. Bonds6

About 2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide

2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide (PubChem CID 106433776) has the molecular formula C9H18F3N3O2S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide
PubChem CID106433776
Molecular FormulaC9H18F3N3O2S2
Molecular Weight321.39 g/mol
Exact Mass321.08
IUPAC Name2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide
SMILESNCC1CCCCN1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S2/c10-9(11,12)18-6-4-14-19(16,17)15-5-2-1-3-8(15)7-13/h8,14H,1-7,13H2
InChIKeyROKPUCOCPYELJI-UHFFFAOYSA-N
XLogP0.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 50.89
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

2-(aminomethyl)-N-(4,4,4-trifluorobutyl)piperidine-1-sulfonamide
CID 115522853
2-(aminomethyl)-N-pentylpiperidine-1-sulfonamide
CID 106058322
2-(aminomethyl)-N-(2,2-difluoroethyl)piperidine-1-sulfonamide
CID 115409106
2-(aminomethyl)-N-(2-methylsulfanylpropyl)piperidine-1-sulfonamide
CID 114141978
2-(aminomethyl)-N-[2-(2-methoxyethoxy)ethyl]piperidine-1-sulfonamide
CID 106051256
2-(aminomethyl)-N-(2-methoxy-2-methylpropyl)piperidine-1-sulfonamide
CID 106080037
2-(aminomethyl)-N-[4-[methyl(propan-2-yl)amino]butyl]piperidine-1-sulfonamide
CID 106052820
2-(aminomethyl)-N-[2-[cyclopropyl(ethyl)amino]ethyl]piperidine-1-sulfonamide
CID 106094076
2-(aminomethyl)-N-[2-[ethyl(propyl)amino]ethyl]piperidine-1-sulfonamide
CID 106094240
2-(aminomethyl)-N-(2-phenoxyethyl)piperidine-1-sulfonamide
CID 106018354
2-(aminomethyl)-N-(1-methylsulfanylpropan-2-yl)piperidine-1-sulfonamide
CID 106079761
2-(aminomethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]piperidine-1-sulfonamide
CID 106095206

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide?
The IUPAC name of 2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide (CID 106433776) is 2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide is NCC1CCCCN1S(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide?
The InChIKey is ROKPUCOCPYELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S2/c10-9(11,12)18-6-4-14-19(16,17)15-5-2-1-3-8(15)7-13/h8,14H,1-7,13H2.
What are the key properties of 2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide?
2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide has a molecular weight of 321.39 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-sulfonamide is sourced from PubChem (CID 106433776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).