(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide

C21H24Cl2N2O3S2 — CID 94013191

IUPAC(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
SMILESCCSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C21H24Cl2N2O3S2/c1-2-29-20-11-4-3-10-19(20)24-21(26)15-7-6-12-25(13-15)30(27,28)14-16-17(22)8-5-9-18(16)23/h3-5,8-11,15H,2,6-7,12-14H2,1H3,(H,24,26)/t15-/m1/s1
InChIKeyPUMKODVLWUOKJT-OAHLLOKOSA-N
MW487.47 g/mol
LogP5.29
Rot. Bonds7

About (3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide

(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide (PubChem CID 94013191) has the molecular formula C21H24Cl2N2O3S2 and a molecular weight of 487.47 g/mol. Its IUPAC name is (3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
PubChem CID94013191
Molecular FormulaC21H24Cl2N2O3S2
Molecular Weight487.47 g/mol
Exact Mass486.06
IUPAC Name(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
SMILESCCSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C21H24Cl2N2O3S2/c1-2-29-20-11-4-3-10-19(20)24-21(26)15-7-6-12-25(13-15)30(27,28)14-16-17(22)8-5-9-18(16)23/h3-5,8-11,15H,2,6-7,12-14H2,1H3,(H,24,26)/t15-/m1/s1
InChIKeyPUMKODVLWUOKJT-OAHLLOKOSA-N
XLogP5.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94624120
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641636
(3S)-1-(dimethylsulfamoyl)-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 93487559
(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100669876
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 100504416
(3S)-N-[2-(benzylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98055232
ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 99644749
1-[(3-chlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-4-carboxamide
CID 92671692
N-(3-chloro-2-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 55647082
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 99667016
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 28635945
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 92641578

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide (CID 94013191) is (3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide is CCSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of (3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide?
The InChIKey is PUMKODVLWUOKJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S2/c1-2-29-20-11-4-3-10-19(20)24-21(26)15-7-6-12-25(13-15)30(27,28)14-16-17(22)8-5-9-18(16)23/h3-5,8-11,15H,2,6-7,12-14H2,1H3,(H,24,26)/t15-/m1/s1.
What are the key properties of (3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide?
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide has a molecular weight of 487.47 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 94013191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).