N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide

C17H33N3O3S — CID 3244583

IUPACN-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCCCC2)CC1
InChIInChI=1S/C17H33N3O3S/c1-2-24(22,23)20-14-8-16(9-15-20)17(21)18-10-7-13-19-11-5-3-4-6-12-19/h16H,2-15H2,1H3,(H,18,21)
InChIKeyGTUGDLCELKWUBX-UHFFFAOYSA-N
MW359.54 g/mol
LogP1.43
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide

N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide (PubChem CID 3244583) has the molecular formula C17H33N3O3S and a molecular weight of 359.54 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide
PubChem CID3244583
Molecular FormulaC17H33N3O3S
Molecular Weight359.54 g/mol
Exact Mass359.22
IUPAC NameN-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCCCC2)CC1
InChIInChI=1S/C17H33N3O3S/c1-2-24(22,23)20-14-8-16(9-15-20)17(21)18-10-7-13-19-11-5-3-4-6-12-19/h16H,2-15H2,1H3,(H,18,21)
InChIKeyGTUGDLCELKWUBX-UHFFFAOYSA-N
XLogP1.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 51.43
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 N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide (CID 3244583) is N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCCCC2)CC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The InChIKey is GTUGDLCELKWUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3S/c1-2-24(22,23)20-14-8-16(9-15-20)17(21)18-10-7-13-19-11-5-3-4-6-12-19/h16H,2-15H2,1H3,(H,18,21).
What are the key properties of N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide has a molecular weight of 359.54 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3244583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).