N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide

C14H31N3O2S2 — CID 106078101

IUPACN-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
SMILESCCCNCC1CCCCN1S(=O)(=O)NCCCCSC
InChIInChI=1S/C14H31N3O2S2/c1-3-9-15-13-14-8-4-6-11-17(14)21(18,19)16-10-5-7-12-20-2/h14-16H,3-13H2,1-2H3
InChIKeyDAOOKIDGRNTYCP-UHFFFAOYSA-N
MW337.56 g/mol
LogP1.82
Rot. Bonds11

About N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide

N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide (PubChem CID 106078101) has the molecular formula C14H31N3O2S2 and a molecular weight of 337.56 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
PubChem CID106078101
Molecular FormulaC14H31N3O2S2
Molecular Weight337.56 g/mol
Exact Mass337.19
IUPAC NameN-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
SMILESCCCNCC1CCCCN1S(=O)(=O)NCCCCSC
InChIInChI=1S/C14H31N3O2S2/c1-3-9-15-13-14-8-4-6-11-17(14)21(18,19)16-10-5-7-12-20-2/h14-16H,3-13H2,1-2H3
InChIKeyDAOOKIDGRNTYCP-UHFFFAOYSA-N
XLogP1.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 51.82
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-(ethylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide
CID 106078074
N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
CID 106078191
N-(2,2-difluoroethyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 115409161
N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106083879
2-(aminomethyl)-N-pentylpiperidine-1-sulfonamide
CID 106058322
N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 115988619
N-(3,3-dimethylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106079132
N-(3-methylcyclopentyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 114551988
2-[2-(methylamino)ethyl]-N-propylpiperidine-1-sulfonamide
CID 114810868
N-[[1-(cyclohexylmethylsulfonyl)piperidin-2-yl]methyl]propan-1-amine
CID 63880164
N-(2-methyloxolan-3-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106076225
N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 106063829

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide?
The IUPAC name of N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide (CID 106078101) is N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide?
The canonical SMILES for N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide is CCCNCC1CCCCN1S(=O)(=O)NCCCCSC.
What is the InChIKey of N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide?
The InChIKey is DAOOKIDGRNTYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S2/c1-3-9-15-13-14-8-4-6-11-17(14)21(18,19)16-10-5-7-12-20-2/h14-16H,3-13H2,1-2H3.
What are the key properties of N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide?
N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide has a molecular weight of 337.56 g/mol, XLogP of 1.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106078101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).