N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide

C12H27N3O2S2 — CID 106063829

IUPACN-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
SMILESCCCNCC1CCCN(S(=O)(=O)NCCSC)C1
InChIInChI=1S/C12H27N3O2S2/c1-3-6-13-10-12-5-4-8-15(11-12)19(16,17)14-7-9-18-2/h12-14H,3-11H2,1-2H3
InChIKeySGUFZGFYIZCAQA-UHFFFAOYSA-N
MW309.50 g/mol
LogP0.90
Rot. Bonds9

About N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide

N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide (PubChem CID 106063829) has the molecular formula C12H27N3O2S2 and a molecular weight of 309.50 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
PubChem CID106063829
Molecular FormulaC12H27N3O2S2
Molecular Weight309.50 g/mol
Exact Mass309.15
IUPAC NameN-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
SMILESCCCNCC1CCCN(S(=O)(=O)NCCSC)C1
InChIInChI=1S/C12H27N3O2S2/c1-3-6-13-10-12-5-4-8-15(11-12)19(16,17)14-7-9-18-2/h12-14H,3-11H2,1-2H3
InChIKeySGUFZGFYIZCAQA-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

3-(aminomethyl)-N-(2-methylsulfanylethyl)piperidine-1-sulfonamide
CID 106063540
3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide
CID 106093726
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
3-(propylaminomethyl)-N-(thiolan-2-ylmethyl)piperidine-1-sulfonamide
CID 106071762
N-(2-methylbutan-2-yl)-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 106031594
1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
CID 60858603
N-(1-cyclobutylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 106084943
N-(3-methylcyclopentyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 114552073
N-[1-(dimethylamino)propan-2-yl]-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 106074497
3-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-1-sulfonamide
CID 106013521
3-amino-N-propylpiperidine-1-sulfonamide
CID 114803216
N-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 63879807

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide?
The IUPAC name of N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide (CID 106063829) is N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide.
What is the SMILES notation for N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide?
The canonical SMILES for N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide is CCCNCC1CCCN(S(=O)(=O)NCCSC)C1.
What is the InChIKey of N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide?
The InChIKey is SGUFZGFYIZCAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S2/c1-3-6-13-10-12-5-4-8-15(11-12)19(16,17)14-7-9-18-2/h12-14H,3-11H2,1-2H3.
What are the key properties of N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide?
N-(2-methylsulfanylethyl)-3-(propylaminomethyl)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 N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106063829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).