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

C22H35N3O3S — CID 3240019

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H35N3O3S/c1-29(27,28)25-14-5-9-21(18-25)22(26)23-12-6-13-24-15-10-20(11-16-24)17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H,23,26)
InChIKeyJVEIWDCDPMYZCJ-UHFFFAOYSA-N
MW421.61 g/mol
LogP2.12
Rot. Bonds8

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 3240019) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID3240019
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H35N3O3S/c1-29(27,28)25-14-5-9-21(18-25)22(26)23-12-6-13-24-15-10-20(11-16-24)17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H,23,26)
InChIKeyJVEIWDCDPMYZCJ-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

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-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 3240019) is N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)C1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is JVEIWDCDPMYZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-29(27,28)25-14-5-9-21(18-25)22(26)23-12-6-13-24-15-10-20(11-16-24)17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H,23,26).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-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-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3240019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).