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

C23H37N3O3S — CID 3238349

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H37N3O3S/c1-2-30(28,29)26-17-11-22(12-18-26)23(27)24-13-6-14-25-15-9-21(10-16-25)19-20-7-4-3-5-8-20/h3-5,7-8,21-22H,2,6,9-19H2,1H3,(H,24,27)
InChIKeyJDKSGVBAWKGFLV-UHFFFAOYSA-N
MW435.63 g/mol
LogP2.51
Rot. Bonds9

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide (PubChem CID 3238349) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide
PubChem CID3238349
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H37N3O3S/c1-2-30(28,29)26-17-11-22(12-18-26)23(27)24-13-6-14-25-15-9-21(10-16-25)19-20-7-4-3-5-8-20/h3-5,7-8,21-22H,2,6,9-19H2,1H3,(H,24,27)
InChIKeyJDKSGVBAWKGFLV-UHFFFAOYSA-N
XLogP2.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 52.51
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-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide (CID 3238349) is N-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The InChIKey is JDKSGVBAWKGFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-2-30(28,29)26-17-11-22(12-18-26)23(27)24-13-6-14-25-15-9-21(10-16-25)19-20-7-4-3-5-8-20/h3-5,7-8,21-22H,2,6,9-19H2,1H3,(H,24,27).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide has a molecular weight of 435.63 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-1-ethylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3238349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).