1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide

C15H29N3O3S — CID 3239105

IUPAC1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCC2)CC1
InChIInChI=1S/C15H29N3O3S/c1-2-22(20,21)18-12-6-14(7-13-18)15(19)16-8-5-11-17-9-3-4-10-17/h14H,2-13H2,1H3,(H,16,19)
InChIKeyBCBWOAAFWNQNCC-UHFFFAOYSA-N
MW331.48 g/mol
LogP0.65
Rot. Bonds7

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

1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 3239105) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID3239105
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCC2)CC1
InChIInChI=1S/C15H29N3O3S/c1-2-22(20,21)18-12-6-14(7-13-18)15(19)16-8-5-11-17-9-3-4-10-17/h14H,2-13H2,1H3,(H,16,19)
InChIKeyBCBWOAAFWNQNCC-UHFFFAOYSA-N
XLogP0.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.65
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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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (CID 3239105) is 1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCC2)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is BCBWOAAFWNQNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-2-22(20,21)18-12-6-14(7-13-18)15(19)16-8-5-11-17-9-3-4-10-17/h14H,2-13H2,1H3,(H,16,19).
What are the key properties of 1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 331.48 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 3239105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).