N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

C21H34N2O3S2 — CID 133211188

IUPACN-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCCCC(CC)CNC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C21H34N2O3S2/c1-4-6-7-17(5-2)16-22-21(24)18-12-14-23(15-13-18)28(25,26)20-10-8-19(27-3)9-11-20/h8-11,17-18H,4-7,12-16H2,1-3H3,(H,22,24)
InChIKeyJBRKGAKMSQTDHA-UHFFFAOYSA-N
MW426.65 g/mol
LogP4.14
Rot. Bonds10

About N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 133211188) has the molecular formula C21H34N2O3S2 and a molecular weight of 426.65 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID133211188
Molecular FormulaC21H34N2O3S2
Molecular Weight426.65 g/mol
Exact Mass426.20
IUPAC NameN-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCCCC(CC)CNC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C21H34N2O3S2/c1-4-6-7-17(5-2)16-22-21(24)18-12-14-23(15-13-18)28(25,26)20-10-8-19(27-3)9-11-20/h8-11,17-18H,4-7,12-16H2,1-3H3,(H,22,24)
InChIKeyJBRKGAKMSQTDHA-UHFFFAOYSA-N
XLogP4.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-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

N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 6499036
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide
CID 133239597
N-[(4-chlorophenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285506
N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 9180026
1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 7445179
1-(4-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 6473156
2-chloro-N-(2-ethylhexyl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133166801
1-(4-methylsulfanylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 6472270
N-(1-aminohexan-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119666450
N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285534
N-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935217

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 133211188) is N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is CCCCC(CC)CNC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1.
What is the InChIKey of N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is JBRKGAKMSQTDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3S2/c1-4-6-7-17(5-2)16-22-21(24)18-12-14-23(15-13-18)28(25,26)20-10-8-19(27-3)9-11-20/h8-11,17-18H,4-7,12-16H2,1-3H3,(H,22,24).
What are the key properties of N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 426.65 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 133211188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).