1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide

C20H31N3O6S2 — CID 133234738

IUPAC1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C20H31N3O6S2/c1-30(25,26)23-14-5-6-17(16-23)20(24)21-11-15-29-18-7-9-19(10-8-18)31(27,28)22-12-3-2-4-13-22/h7-10,17H,2-6,11-16H2,1H3,(H,21,24)
InChIKeyCHIUCAKVDBPZLL-UHFFFAOYSA-N
MW473.62 g/mol
LogP1.03
Rot. Bonds8

About 1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide

1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide (PubChem CID 133234738) has the molecular formula C20H31N3O6S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
PubChem CID133234738
Molecular FormulaC20H31N3O6S2
Molecular Weight473.62 g/mol
Exact Mass473.17
IUPAC Name1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C20H31N3O6S2/c1-30(25,26)23-14-5-6-17(16-23)20(24)21-11-15-29-18-7-9-19(10-8-18)31(27,28)22-12-3-2-4-13-22/h7-10,17H,2-6,11-16H2,1H3,(H,21,24)
InChIKeyCHIUCAKVDBPZLL-UHFFFAOYSA-N
XLogP1.03
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95056916
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
1-(dimethylsulfamoyl)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240658
1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 55511669
1-(4-bromophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 24637927
(3S)-N-[2-(4-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125084362
N-[2-(4-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133252137
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240639
1-(4-methoxyphenyl)sulfonyl-N-[2-(4-propylphenoxy)ethyl]piperidine-3-carboxamide
CID 133164395
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 7263242
1-(4-ethoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 2986012
N-(2-methoxyethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 2992280

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide (CID 133234738) is 1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1.
What is the InChIKey of 1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide?
The InChIKey is CHIUCAKVDBPZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6S2/c1-30(25,26)23-14-5-6-17(16-23)20(24)21-11-15-29-18-7-9-19(10-8-18)31(27,28)22-12-3-2-4-13-22/h7-10,17H,2-6,11-16H2,1H3,(H,21,24).
What are the key properties of 1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide?
1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 133234738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).