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

C21H33N3O3S — CID 3241319

IUPACN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3O3S/c1-28(26,27)24-12-5-8-20(17-24)21(25)22-11-15-23-13-9-19(10-14-23)16-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,22,25)
InChIKeySMLBJRLHABVULW-UHFFFAOYSA-N
MW407.58 g/mol
LogP1.73
Rot. Bonds7

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

N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 3241319) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID3241319
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3O3S/c1-28(26,27)24-12-5-8-20(17-24)21(25)22-11-15-23-13-9-19(10-14-23)16-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,22,25)
InChIKeySMLBJRLHABVULW-UHFFFAOYSA-N
XLogP1.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylethyl)-1-(propylsulfonyl)piperidine-3-carboxamide
CID 4057576
1-Butyl-3-(2-methylpropyl)-9-(6-phenylhexyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 16007141
1-(butylsulfonyl)-N-(2-phenylethyl)-3-piperidinecarboxamide
CID 6473196
(4-Benzylpiperidin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 1082618
N-[2-(1-cyclohexen-1-yl)ethyl]-1-(phenylsulfonyl)-3-piperidinecarboxamide
CID 2972016
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3236414
N-{3-[benzyl(isopropyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3236804
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3237443
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3239392
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3240019
N-{3-[benzyl(methyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3240860
1-[(4-methylphenyl)sulfonyl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 3240900

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 3241319) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is SMLBJRLHABVULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-28(26,27)24-12-5-8-20(17-24)21(25)22-11-15-23-13-9-19(10-14-23)16-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 1.73, 7 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-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3241319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).