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

C21H23Cl3N2O4S — CID 133164305

IUPACN-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(NCCOc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C21H23Cl3N2O4S/c22-17-5-7-19(8-6-17)30-11-9-25-21(27)15-2-1-10-26(13-15)31(28,29)14-16-3-4-18(23)12-20(16)24/h3-8,12,15H,1-2,9-11,13-14H2,(H,25,27)
InChIKeyKHINJXSNFWUYKY-UHFFFAOYSA-N
MW505.85 g/mol
LogP4.38
Rot. Bonds8

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

N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 133164305) has the molecular formula C21H23Cl3N2O4S and a molecular weight of 505.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID133164305
Molecular FormulaC21H23Cl3N2O4S
Molecular Weight505.85 g/mol
Exact Mass504.04
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(NCCOc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C21H23Cl3N2O4S/c22-17-5-7-19(8-6-17)30-11-9-25-21(27)15-2-1-10-26(13-15)31(28,29)14-16-3-4-18(23)12-20(16)24/h3-8,12,15H,1-2,9-11,13-14H2,(H,25,27)
InChIKeyKHINJXSNFWUYKY-UHFFFAOYSA-N
XLogP4.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.85
LogP ≤ 54.38
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

1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 133164312
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165910
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240639
(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125071394
(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054404
N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133252126
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
1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 55511669
(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042724
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189340
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43908416

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 133164305) is N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide is O=C(NCCOc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is KHINJXSNFWUYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O4S/c22-17-5-7-19(8-6-17)30-11-9-25-21(27)15-2-1-10-26(13-15)31(28,29)14-16-3-4-18(23)12-20(16)24/h3-8,12,15H,1-2,9-11,13-14H2,(H,25,27).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 505.85 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 133164305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).