N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

C20H32N2O3S2 — CID 9180026

IUPACN-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C(C)C)C(C)C)CC2)cc1
InChIInChI=1S/C20H32N2O3S2/c1-14(2)19(15(3)4)21-20(23)16-10-12-22(13-11-16)27(24,25)18-8-6-17(26-5)7-9-18/h6-9,14-16,19H,10-13H2,1-5H3,(H,21,23)
InChIKeyDZXASEKQDLTMAB-UHFFFAOYSA-N
MW412.62 g/mol
LogP3.61
Rot. Bonds7

About N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 9180026) has the molecular formula C20H32N2O3S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID9180026
Molecular FormulaC20H32N2O3S2
Molecular Weight412.62 g/mol
Exact Mass412.19
IUPAC NameN-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C(C)C)C(C)C)CC2)cc1
InChIInChI=1S/C20H32N2O3S2/c1-14(2)19(15(3)4)21-20(23)16-10-12-22(13-11-16)27(24,25)18-8-6-17(26-5)7-9-18/h6-9,14-16,19H,10-13H2,1-5H3,(H,21,23)
InChIKeyDZXASEKQDLTMAB-UHFFFAOYSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 99131688
1-(4-fluorophenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202360
1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202361
N-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935217
N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 6499036
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 16935132
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
1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100678936
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
CID 43873075
N-[(4-chlorophenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285506

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 9180026) is N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C(C)C)C(C)C)CC2)cc1.
What is the InChIKey of N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is DZXASEKQDLTMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S2/c1-14(2)19(15(3)4)21-20(23)16-10-12-22(13-11-16)27(24,25)18-8-6-17(26-5)7-9-18/h6-9,14-16,19H,10-13H2,1-5H3,(H,21,23).
What are the key properties of N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 412.62 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 9180026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).