1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide

C20H26N2O3S2 — CID 60568936

IUPAC1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCCC1C(=O)NCCSCc1cccc2ccccc12
InChIInChI=1S/C20H26N2O3S2/c1-27(24,25)22-13-5-4-11-19(22)20(23)21-12-14-26-15-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10,19H,4-5,11-15H2,1H3,(H,21,23)
InChIKeyFQRDFWYTXHFZSA-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.00
Rot. Bonds7

About 1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide

1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide (PubChem CID 60568936) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide
PubChem CID60568936
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCCC1C(=O)NCCSCc1cccc2ccccc12
InChIInChI=1S/C20H26N2O3S2/c1-27(24,25)22-13-5-4-11-19(22)20(23)21-12-14-26-15-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10,19H,4-5,11-15H2,1H3,(H,21,23)
InChIKeyFQRDFWYTXHFZSA-UHFFFAOYSA-N
XLogP3.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.00
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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Related Compounds

(2S)-1-methylsulfonyl-N-(2-phenoxyethyl)piperidine-2-carboxamide
CID 33249875
1-methylsulfonyl-N-(2-quinolin-8-ylethyl)pyrrolidine-2-carboxamide
CID 53498297
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132655676
N-[2-(2-methoxyphenyl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51073763
(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide
CID 118792152
(2R)-N-[2-(3-fluorophenoxy)ethyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 35097802
1-methylsulfonyl-N-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 95945588
1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
CID 134039566
(2R)-N-(2-ethylsulfanylphenyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 94624136
(2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 94026231
(2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9490325

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide (CID 60568936) is 1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide is CS(=O)(=O)N1CCCCC1C(=O)NCCSCc1cccc2ccccc12.
What is the InChIKey of 1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide?
The InChIKey is FQRDFWYTXHFZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-27(24,25)22-13-5-4-11-19(22)20(23)21-12-14-26-15-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10,19H,4-5,11-15H2,1H3,(H,21,23).
What are the key properties of 1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide?
1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 60568936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).