N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

C21H28N2O4S2 — CID 55717146

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCOc3c(C)cccc3C)C2)s1
InChIInChI=1S/C21H28N2O4S2/c1-15-6-4-7-16(2)20(15)27-13-11-22-21(24)18-8-5-12-23(14-18)29(25,26)19-10-9-17(3)28-19/h4,6-7,9-10,18H,5,8,11-14H2,1-3H3,(H,22,24)
InChIKeyAAZIBVUVMYMKIQ-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.27
Rot. Bonds7

About N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 55717146) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
PubChem CID55717146
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCOc3c(C)cccc3C)C2)s1
InChIInChI=1S/C21H28N2O4S2/c1-15-6-4-7-16(2)20(15)27-13-11-22-21(24)18-8-5-12-23(14-18)29(25,26)19-10-9-17(3)28-19/h4,6-7,9-10,18H,5,8,11-14H2,1-3H3,(H,22,24)
InChIKeyAAZIBVUVMYMKIQ-UHFFFAOYSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558739
N-[2-(ethylamino)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119509213
1-(5-methylthiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 55526975
N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55656566
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 38554962
1-(5-methylthiophen-2-yl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 46521915
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 60599694
2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119250310
N-(3-amino-2-methylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119996944
1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133166023
N-(3-imidazol-1-ylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 134057571

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (CID 55717146) is N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCOc3c(C)cccc3C)C2)s1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is AAZIBVUVMYMKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-15-6-4-7-16(2)20(15)27-13-11-22-21(24)18-8-5-12-23(14-18)29(25,26)19-10-9-17(3)28-19/h4,6-7,9-10,18H,5,8,11-14H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 55717146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).