3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide

C13H29N3O2S2 — CID 106093726

IUPAC3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide
SMILESCNCC1CCCN(S(=O)(=O)NCCCCCSC)C1
InChIInChI=1S/C13H29N3O2S2/c1-14-11-13-7-6-9-16(12-13)20(17,18)15-8-4-3-5-10-19-2/h13-15H,3-12H2,1-2H3
InChIKeyDTHVOESMPPPHAX-UHFFFAOYSA-N
MW323.53 g/mol
LogP1.29
Rot. Bonds10

About 3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide

3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide (PubChem CID 106093726) has the molecular formula C13H29N3O2S2 and a molecular weight of 323.53 g/mol. Its IUPAC name is 3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide
PubChem CID106093726
Molecular FormulaC13H29N3O2S2
Molecular Weight323.53 g/mol
Exact Mass323.17
IUPAC Name3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide
SMILESCNCC1CCCN(S(=O)(=O)NCCCCCSC)C1
InChIInChI=1S/C13H29N3O2S2/c1-14-11-13-7-6-9-16(12-13)20(17,18)15-8-4-3-5-10-19-2/h13-15H,3-12H2,1-2H3
InChIKeyDTHVOESMPPPHAX-UHFFFAOYSA-N
XLogP1.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 51.29
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
4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide
CID 106078188
N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 106063829
3-(aminomethyl)-N-(2-methylsulfanylethyl)piperidine-1-sulfonamide
CID 106063540
N-(2-cyclopentyloxyethyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106064564
3-(methylaminomethyl)-N-[(4-methylcyclohexyl)methyl]piperidine-1-sulfonamide
CID 106062375
N-[2-(2,2-difluoroethoxy)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106091913
3-(methylaminomethyl)-N-[2-(oxan-2-yl)ethyl]piperidine-1-sulfonamide
CID 106094390
N-(2-methoxypropyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 102701574
3-(methylaminomethyl)-N-(oxan-3-ylmethyl)piperidine-1-sulfonamide
CID 106016509
3-[(cyclopropylamino)methyl]-N-(4-methoxybutyl)piperidine-1-sulfonamide
CID 106054051
N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106018117

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide?
The IUPAC name of 3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide (CID 106093726) is 3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide.
What is the SMILES notation for 3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide?
The canonical SMILES for 3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide is CNCC1CCCN(S(=O)(=O)NCCCCCSC)C1.
What is the InChIKey of 3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide?
The InChIKey is DTHVOESMPPPHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S2/c1-14-11-13-7-6-9-16(12-13)20(17,18)15-8-4-3-5-10-19-2/h13-15H,3-12H2,1-2H3.
What are the key properties of 3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide?
3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide has a molecular weight of 323.53 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106093726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).