1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide

C21H28N2O3S3 — CID 46653457

IUPAC1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccs3)CC2)c(C)c1
InChIInChI=1S/C21H28N2O3S3/c1-16-5-6-20(17(2)14-16)29(25,26)23-10-7-18(8-11-23)21(24)22-9-13-27-15-19-4-3-12-28-19/h3-6,12,14,18H,7-11,13,15H2,1-2H3,(H,22,24)
InChIKeyHSYWZIQKPCPJKW-UHFFFAOYSA-N
MW452.67 g/mol
LogP3.82
Rot. Bonds8

About 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide

1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide (PubChem CID 46653457) has the molecular formula C21H28N2O3S3 and a molecular weight of 452.67 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
PubChem CID46653457
Molecular FormulaC21H28N2O3S3
Molecular Weight452.67 g/mol
Exact Mass452.13
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccs3)CC2)c(C)c1
InChIInChI=1S/C21H28N2O3S3/c1-16-5-6-20(17(2)14-16)29(25,26)23-10-7-18(8-11-23)21(24)22-9-13-27-15-19-4-3-12-28-19/h3-6,12,14,18H,7-11,13,15H2,1-2H3,(H,22,24)
InChIKeyHSYWZIQKPCPJKW-UHFFFAOYSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.67
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119505936
1-(2,4-dimethylphenyl)sulfonyl-N-pentylpiperidine-4-carboxamide
CID 27659808
1-(2,4-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 51155545
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 92642404
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(methylamino)propyl]piperidine-4-carboxamide
CID 120827983
3-piperidin-1-ylsulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 24566502
N-(3-cyclohexyloxypropyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55408291
1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 47030902
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423
1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 27234823
N-(1-amino-2-methylpropan-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119522375
1-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 27240838

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide (CID 46653457) is 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccs3)CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
The InChIKey is HSYWZIQKPCPJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S3/c1-16-5-6-20(17(2)14-16)29(25,26)23-10-7-18(8-11-23)21(24)22-9-13-27-15-19-4-3-12-28-19/h3-6,12,14,18H,7-11,13,15H2,1-2H3,(H,22,24).
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide has a molecular weight of 452.67 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46653457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).