(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide

C22H24Cl4N2O3S2 — CID 98054404

IUPAC(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C22H24Cl4N2O3S2/c23-17-7-6-16(21(26)11-17)14-33(30,31)28-9-2-3-15(12-28)22(29)27-8-10-32-13-18-19(24)4-1-5-20(18)25/h1,4-7,11,15H,2-3,8-10,12-14H2,(H,27,29)/t15-/m1/s1
InChIKeyCHGVKZXOACOVFY-OAHLLOKOSA-N
MW570.39 g/mol
LogP5.89
Rot. Bonds9

About (3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide

(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 98054404) has the molecular formula C22H24Cl4N2O3S2 and a molecular weight of 570.39 g/mol. Its IUPAC name is (3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID98054404
Molecular FormulaC22H24Cl4N2O3S2
Molecular Weight570.39 g/mol
Exact Mass568.00
IUPAC Name(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C22H24Cl4N2O3S2/c23-17-7-6-16(21(26)11-17)14-33(30,31)28-9-2-3-15(12-28)22(29)27-8-10-32-13-18-19(24)4-1-5-20(18)25/h1,4-7,11,15H,2-3,8-10,12-14H2,(H,27,29)/t15-/m1/s1
InChIKeyCHGVKZXOACOVFY-OAHLLOKOSA-N
XLogP5.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.39
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042724
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 132613319
N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164305
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133167972
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165910
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 133164312
1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 133167748
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189340
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53282836
(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 27245318

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 98054404) is (3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide is O=C(NCCSCc1c(Cl)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is CHGVKZXOACOVFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24Cl4N2O3S2/c23-17-7-6-16(21(26)11-17)14-33(30,31)28-9-2-3-15(12-28)22(29)27-8-10-32-13-18-19(24)4-1-5-20(18)25/h1,4-7,11,15H,2-3,8-10,12-14H2,(H,27,29)/t15-/m1/s1.
What are the key properties of (3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 570.39 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 98054404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).