N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide

C20H31N3O3S — CID 112506462

IUPACN-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1ccccc1C(CNC(=O)C1CCN(S(C)(=O)=O)CC1)N1CCCC1
InChIInChI=1S/C20H31N3O3S/c1-16-7-3-4-8-18(16)19(22-11-5-6-12-22)15-21-20(24)17-9-13-23(14-10-17)27(2,25)26/h3-4,7-8,17,19H,5-6,9-15H2,1-2H3,(H,21,24)
InChIKeyFKNCFZIGVXGLLU-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.92
Rot. Bonds6

About N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 112506462) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID112506462
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1ccccc1C(CNC(=O)C1CCN(S(C)(=O)=O)CC1)N1CCCC1
InChIInChI=1S/C20H31N3O3S/c1-16-7-3-4-8-18(16)19(22-11-5-6-12-22)15-21-20(24)17-9-13-23(14-10-17)27(2,25)26/h3-4,7-8,17,19H,5-6,9-15H2,1-2H3,(H,21,24)
InChIKeyFKNCFZIGVXGLLU-UHFFFAOYSA-N
XLogP1.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-N-(2-phenyl-2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 110357434
2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 119233765
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 24658952
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclobutanecarboxamide
CID 30522180
1-methylsulfonyl-N-[(2S)-2-phenylbutyl]piperidine-4-carboxamide
CID 30016105
ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 24638597
N-[2-(3-methylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 47036190
N-(3-hydroxy-3-naphthalen-1-ylpropyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 90524448
N-[(2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 774752
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122265610
3,5-dimethoxy-N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 112506440
N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine
CID 56708957

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 112506462) is N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide is Cc1ccccc1C(CNC(=O)C1CCN(S(C)(=O)=O)CC1)N1CCCC1.
What is the InChIKey of N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is FKNCFZIGVXGLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-16-7-3-4-8-18(16)19(22-11-5-6-12-22)15-21-20(24)17-9-13-23(14-10-17)27(2,25)26/h3-4,7-8,17,19H,5-6,9-15H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 112506462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).