4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide

C12H27N3O2S2 — CID 106078188

IUPAC4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide
SMILESCNCC1CCN(S(=O)(=O)NCCCCSC)CC1
InChIInChI=1S/C12H27N3O2S2/c1-13-11-12-5-8-15(9-6-12)19(16,17)14-7-3-4-10-18-2/h12-14H,3-11H2,1-2H3
InChIKeyLHFKVBXVPGMEJR-UHFFFAOYSA-N
MW309.50 g/mol
LogP0.90
Rot. Bonds9

About 4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide

4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide (PubChem CID 106078188) has the molecular formula C12H27N3O2S2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide
PubChem CID106078188
Molecular FormulaC12H27N3O2S2
Molecular Weight309.50 g/mol
Exact Mass309.15
IUPAC Name4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide
SMILESCNCC1CCN(S(=O)(=O)NCCCCSC)CC1
InChIInChI=1S/C12H27N3O2S2/c1-13-11-12-5-8-15(9-6-12)19(16,17)14-7-3-4-10-18-2/h12-14H,3-11H2,1-2H3
InChIKeyLHFKVBXVPGMEJR-UHFFFAOYSA-N
XLogP0.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 50.90
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-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide
CID 106093759
3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide
CID 106093726
N-(5-methoxypentyl)-4-(methylaminomethyl)piperidine-1-sulfonamide
CID 106092792
4-(aminomethyl)-N-(3-methylsulfanylpropyl)piperidine-1-sulfonamide
CID 106066178
4-(methylaminomethyl)-N-(5,5,5-trifluoropentyl)piperidine-1-sulfonamide
CID 115522886
N-(2,2-difluoroethyl)-4-(methylaminomethyl)piperidine-1-sulfonamide
CID 115409174
N-[2-[ethyl(propyl)amino]ethyl]-4-(methylaminomethyl)piperidine-1-sulfonamide
CID 106094248
N-(2,2-dimethylbutyl)-4-(methylaminomethyl)piperidine-1-sulfonamide
CID 103465953
4-(ethylaminomethyl)-N-(4-methoxybutyl)piperidine-1-sulfonamide
CID 106053929
4-[(cyclopropylamino)methyl]-N-(4-methylpentyl)piperidine-1-sulfonamide
CID 106017048
4-(methylaminomethyl)-N-(2-thiophen-3-ylethyl)piperidine-1-sulfonamide
CID 106050085
4-(methylaminomethyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-sulfonamide
CID 106423659

Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide?
The IUPAC name of 4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide (CID 106078188) is 4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide is CNCC1CCN(S(=O)(=O)NCCCCSC)CC1.
What is the InChIKey of 4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide?
The InChIKey is LHFKVBXVPGMEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S2/c1-13-11-12-5-8-15(9-6-12)19(16,17)14-7-3-4-10-18-2/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide?
4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide has a molecular weight of 309.50 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106078188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).