N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide

C14H31N3O2S2 — CID 106078191

IUPACN-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
SMILESCSCCCCNS(=O)(=O)N1CCCCC1CNC(C)C
InChIInChI=1S/C14H31N3O2S2/c1-13(2)15-12-14-8-4-6-10-17(14)21(18,19)16-9-5-7-11-20-3/h13-16H,4-12H2,1-3H3
InChIKeyOTCXGBLTBTUMFM-UHFFFAOYSA-N
MW337.56 g/mol
LogP1.82
Rot. Bonds10

About N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide

N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide (PubChem CID 106078191) has the molecular formula C14H31N3O2S2 and a molecular weight of 337.56 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
PubChem CID106078191
Molecular FormulaC14H31N3O2S2
Molecular Weight337.56 g/mol
Exact Mass337.19
IUPAC NameN-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
SMILESCSCCCCNS(=O)(=O)N1CCCCC1CNC(C)C
InChIInChI=1S/C14H31N3O2S2/c1-13(2)15-12-14-8-4-6-10-17(14)21(18,19)16-9-5-7-11-20-3/h13-16H,4-12H2,1-3H3
InChIKeyOTCXGBLTBTUMFM-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

2-(ethylaminomethyl)-N-(4-methylsulfanylbutyl)piperidine-1-sulfonamide
CID 106078074
N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106078101
N-(3-methylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
CID 106059248
N-(4-methylsulfanylbutan-2-yl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
CID 106080313
N-(cyclopentylmethyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
CID 106027123
N-[2-[ethyl(methyl)amino]ethyl]-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
CID 106055934
N-(2-methoxypropyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
CID 102701704
N-piperidin-1-yl-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide
CID 106075381
2-(aminomethyl)-N-pentylpiperidine-1-sulfonamide
CID 106058322
2-(aminomethyl)-N-[4-[methyl(propan-2-yl)amino]butyl]piperidine-1-sulfonamide
CID 106052820
2-(methylaminomethyl)-N-(2-methylsulfanylpropyl)piperidine-1-sulfonamide
CID 106077916
2-[(cyclopropylamino)methyl]-N-(4-methylsulfanylbutan-2-yl)piperidine-1-sulfonamide
CID 106080127

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide?
The IUPAC name of N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide (CID 106078191) is N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide?
The canonical SMILES for N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide is CSCCCCNS(=O)(=O)N1CCCCC1CNC(C)C.
What is the InChIKey of N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide?
The InChIKey is OTCXGBLTBTUMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S2/c1-13(2)15-12-14-8-4-6-10-17(14)21(18,19)16-9-5-7-11-20-3/h13-16H,4-12H2,1-3H3.
What are the key properties of N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide?
N-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]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-(4-methylsulfanylbutyl)-2-[(propan-2-ylamino)methyl]piperidine-1-sulfonamide is sourced from PubChem (CID 106078191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).