N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide

C17H26N2O3S2 — CID 56920016

IUPACN-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCCSCc2ccccc2)CC1
InChIInChI=1S/C17H26N2O3S2/c1-24(21,22)19-11-8-16(9-12-19)17(20)18-10-5-13-23-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,18,20)
InChIKeyFVEYAQKMGFXHJK-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.10
Rot. Bonds8

About N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide

N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 56920016) has the molecular formula C17H26N2O3S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID56920016
Molecular FormulaC17H26N2O3S2
Molecular Weight370.54 g/mol
Exact Mass370.14
IUPAC NameN-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCCSCc2ccccc2)CC1
InChIInChI=1S/C17H26N2O3S2/c1-24(21,22)19-11-8-16(9-12-19)17(20)18-10-5-13-23-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,18,20)
InChIKeyFVEYAQKMGFXHJK-UHFFFAOYSA-N
XLogP2.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.10
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-[3-(2,3-dihydroindol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 38464944
N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99952674
2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 119233765
N-[(2R)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 94909046
N-(2-methyl-1-phenylpropan-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 56922786
N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38138852
N-(3-benzylsulfanylpropyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 50875423
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633459
1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)piperidine-4-carboxamide
CID 19332404
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
(2S)-N-(2-benzylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491117

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 56920016) is N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCCCSCc2ccccc2)CC1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is FVEYAQKMGFXHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S2/c1-24(21,22)19-11-8-16(9-12-19)17(20)18-10-5-13-23-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,18,20).
What are the key properties of N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 370.54 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 56920016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).