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

C21H23Cl3N2O4S — CID 133164333

IUPACN-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(NCCOc1ccccc1Cl)C1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H23Cl3N2O4S/c22-17-8-7-15(12-19(17)24)14-31(28,29)26-10-3-4-16(13-26)21(27)25-9-11-30-20-6-2-1-5-18(20)23/h1-2,5-8,12,16H,3-4,9-11,13-14H2,(H,25,27)
InChIKeyNQPNWKDISDGNJU-UHFFFAOYSA-N
MW505.85 g/mol
LogP4.38
Rot. Bonds8

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

N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 133164333) has the molecular formula C21H23Cl3N2O4S and a molecular weight of 505.85 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID133164333
Molecular FormulaC21H23Cl3N2O4S
Molecular Weight505.85 g/mol
Exact Mass504.04
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(NCCOc1ccccc1Cl)C1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H23Cl3N2O4S/c22-17-8-7-15(12-19(17)24)14-31(28,29)26-10-3-4-16(13-26)21(27)25-9-11-30-20-6-2-1-5-18(20)23/h1-2,5-8,12,16H,3-4,9-11,13-14H2,(H,25,27)
InChIKeyNQPNWKDISDGNJU-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

N-[2-(2-chlorophenoxy)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239657
N-[2-(2-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133254205
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 133164312
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165247
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133164371
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-3-carboxamide
CID 133250581
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165910
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133160311
N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133252126
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 98055074
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240639

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 133164333) is N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide is O=C(NCCOc1ccccc1Cl)C1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is NQPNWKDISDGNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O4S/c22-17-8-7-15(12-19(17)24)14-31(28,29)26-10-3-4-16(13-26)21(27)25-9-11-30-20-6-2-1-5-18(20)23/h1-2,5-8,12,16H,3-4,9-11,13-14H2,(H,25,27).
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-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-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 133164333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).