N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide

C13H29N3O2S2 — CID 115988307

IUPACN-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide
SMILESCCCNCC1CCN(S(=O)(=O)N(C)CCSC)CC1
InChIInChI=1S/C13H29N3O2S2/c1-4-7-14-12-13-5-8-16(9-6-13)20(17,18)15(2)10-11-19-3/h13-14H,4-12H2,1-3H3
InChIKeyYAGABPZWWGOOEA-UHFFFAOYSA-N
MW323.53 g/mol
LogP1.24
Rot. Bonds9

About N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide

N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide (PubChem CID 115988307) has the molecular formula C13H29N3O2S2 and a molecular weight of 323.53 g/mol. Its IUPAC name is N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide
PubChem CID115988307
Molecular FormulaC13H29N3O2S2
Molecular Weight323.53 g/mol
Exact Mass323.17
IUPAC NameN-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide
SMILESCCCNCC1CCN(S(=O)(=O)N(C)CCSC)CC1
InChIInChI=1S/C13H29N3O2S2/c1-4-7-14-12-13-5-8-16(9-6-13)20(17,18)15(2)10-11-19-3/h13-14H,4-12H2,1-3H3
InChIKeyYAGABPZWWGOOEA-UHFFFAOYSA-N
XLogP1.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-dimethyl-4-(propylaminomethyl)piperidine-1-sulfonohydrazide
CID 114141798
4-amino-N-methyl-N-propylpiperidine-1-sulfonamide
CID 119958974
N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 106063829
N,N-dimethyl-2-[4-(propylaminomethyl)piperidin-1-yl]acetamide
CID 63849787
N,N-diethyl-4-(ethylaminomethyl)piperidine-1-sulfonamide
CID 63879312
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
N-(2,2-difluoroethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide
CID 115409103
4-(ethylaminomethyl)-N,N-bis(2-methoxyethyl)piperidine-1-sulfonamide
CID 119990745
N-(2-ethoxypropyl)-4-(propylaminomethyl)piperidine-1-sulfonamide
CID 106078679
3,4-dimethoxy-N-methyl-N-[3-(propylamino)propyl]pyrrolidine-1-sulfonamide
CID 103541529
N-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]propan-1-amine
CID 63880352
1-[butyl(methyl)sulfamoyl]-N-ethylpiperidine-4-carboxamide
CID 86931198

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide?
The IUPAC name of N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide (CID 115988307) is N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide.
What is the SMILES notation for N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide?
The canonical SMILES for N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide is CCCNCC1CCN(S(=O)(=O)N(C)CCSC)CC1.
What is the InChIKey of N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide?
The InChIKey is YAGABPZWWGOOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S2/c1-4-7-14-12-13-5-8-16(9-6-13)20(17,18)15(2)10-11-19-3/h13-14H,4-12H2,1-3H3.
What are the key properties of N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide?
N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide has a molecular weight of 323.53 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 115988307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).