N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide

C22H35N3O3S — CID 3237491

IUPACN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H35N3O3S/c1-2-29(27,28)25-13-6-9-21(18-25)22(26)23-12-16-24-14-10-20(11-15-24)17-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H,23,26)
InChIKeyOAPPNHMWUVMCKE-UHFFFAOYSA-N
MW421.61 g/mol
LogP2.12
Rot. Bonds8

About N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide

N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 3237491) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID3237491
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H35N3O3S/c1-2-29(27,28)25-13-6-9-21(18-25)22(26)23-12-16-24-14-10-20(11-15-24)17-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H,23,26)
InChIKeyOAPPNHMWUVMCKE-UHFFFAOYSA-N
XLogP2.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide (CID 3237491) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide is CCS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is OAPPNHMWUVMCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-2-29(27,28)25-13-6-9-21(18-25)22(26)23-12-16-24-14-10-20(11-15-24)17-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3237491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).