1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide

C14H28N3O3S+ — CID 3653413

IUPAC1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCCC2)CC1
InChIInChI=1S/C14H27N3O3S/c1-21(19,20)17-11-5-13(6-12-17)14(18)15-7-4-10-16-8-2-3-9-16/h13H,2-12H2,1H3,(H,15,18)/p+1
InChIKeyJVFPLQBKJICQMD-UHFFFAOYSA-O
MW318.46 g/mol
LogP-1.16
Rot. Bonds6

About 1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide

1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 3653413) has the molecular formula C14H28N3O3S+ and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide
PubChem CID3653413
Molecular FormulaC14H28N3O3S+
Molecular Weight318.46 g/mol
Exact Mass318.18
IUPAC Name1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCCC2)CC1
InChIInChI=1S/C14H27N3O3S/c1-21(19,20)17-11-5-13(6-12-17)14(18)15-7-4-10-16-8-2-3-9-16/h13H,2-12H2,1H3,(H,15,18)/p+1
InChIKeyJVFPLQBKJICQMD-UHFFFAOYSA-O
XLogP-1.16
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methylsulfonyl-N-[6-(propan-2-ylamino)hexyl]piperidine-4-carboxamide
CID 170709349
N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 4690278
N-[3-(4-methylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 53278198
N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 94119856
N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 94119857
N-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 6941835
1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide
CID 4076674
1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)piperidine-4-carboxamide
CID 19332404
N-butyl-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3283449
N-[2-(2-methylprop-2-enoxy)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 115699662
N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 56920016
1-ethylsulfonyl-N-heptylpiperidine-4-carboxamide
CID 174300935

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide (CID 3653413) is 1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCCC2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is JVFPLQBKJICQMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27N3O3S/c1-21(19,20)17-11-5-13(6-12-17)14(18)15-7-4-10-16-8-2-3-9-16/h13H,2-12H2,1H3,(H,15,18)/p+1.
What are the key properties of 1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide?
1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 318.46 g/mol, XLogP of -1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 3653413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).