N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide

C14H31N3O2S2 — CID 106083879

IUPACN-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
SMILESCCCNCC1CCCCN1S(=O)(=O)NC(CC)CSC
InChIInChI=1S/C14H31N3O2S2/c1-4-9-15-11-14-8-6-7-10-17(14)21(18,19)16-13(5-2)12-20-3/h13-16H,4-12H2,1-3H3
InChIKeyZHEQPOGGJXFQHS-UHFFFAOYSA-N
MW337.56 g/mol
LogP1.82
Rot. Bonds10

About N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide

N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide (PubChem CID 106083879) has the molecular formula C14H31N3O2S2 and a molecular weight of 337.56 g/mol. Its IUPAC name is N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
PubChem CID106083879
Molecular FormulaC14H31N3O2S2
Molecular Weight337.56 g/mol
Exact Mass337.19
IUPAC NameN-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
SMILESCCCNCC1CCCCN1S(=O)(=O)NC(CC)CSC
InChIInChI=1S/C14H31N3O2S2/c1-4-9-15-11-14-8-6-7-10-17(14)21(18,19)16-13(5-2)12-20-3/h13-16H,4-12H2,1-3H3
InChIKeyZHEQPOGGJXFQHS-UHFFFAOYSA-N
XLogP1.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
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

N-(3,3-dimethylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106079132
N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 115988619
N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106078101
N-(2,2-difluoroethyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 115409161
N-(3-methylcyclopentyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 114551988
2-(aminomethyl)-N-(1-methylsulfanylpropan-2-yl)piperidine-1-sulfonamide
CID 106079761
N-(2-methyloxolan-3-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106076225
2-(ethylaminomethyl)-N-pentan-2-ylpiperidine-1-sulfonamide
CID 106046357
2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide
CID 106081477
N-[[1-(cyclohexylmethylsulfonyl)piperidin-2-yl]methyl]propan-1-amine
CID 63880164
2-(ethylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide
CID 106078074
N-(4-methylsulfanylbutan-2-yl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
CID 106080313

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide?
The IUPAC name of N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide (CID 106083879) is N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide.
What is the SMILES notation for N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide?
The canonical SMILES for N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide is CCCNCC1CCCCN1S(=O)(=O)NC(CC)CSC.
What is the InChIKey of N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide?
The InChIKey is ZHEQPOGGJXFQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S2/c1-4-9-15-11-14-8-6-7-10-17(14)21(18,19)16-13(5-2)12-20-3/h13-16H,4-12H2,1-3H3.
What are the key properties of N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide?
N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide has a molecular weight of 337.56 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106083879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).