N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H26Cl2N2O3S2 — CID 133167972

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSCc3c(Cl)cccc3Cl)C2)cc1
InChIInChI=1S/C22H26Cl2N2O3S2/c1-16-7-9-18(10-8-16)31(28,29)26-12-3-4-17(14-26)22(27)25-11-13-30-15-19-20(23)5-2-6-21(19)24/h2,5-10,17H,3-4,11-15H2,1H3,(H,25,27)
InChIKeyZZSCPXJSSORTDI-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.75
Rot. Bonds8

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 133167972) has the molecular formula C22H26Cl2N2O3S2 and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID133167972
Molecular FormulaC22H26Cl2N2O3S2
Molecular Weight501.50 g/mol
Exact Mass500.08
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSCc3c(Cl)cccc3Cl)C2)cc1
InChIInChI=1S/C22H26Cl2N2O3S2/c1-16-7-9-18(10-8-16)31(28,29)26-12-3-4-17(14-26)22(27)25-11-13-30-15-19-20(23)5-2-6-21(19)24/h2,5-10,17H,3-4,11-15H2,1H3,(H,25,27)
InChIKeyZZSCPXJSSORTDI-UHFFFAOYSA-N
XLogP4.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.75
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-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 133167748
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420
(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
CID 99970124
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054404
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802325
(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 124626205
N-[3-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119431683
(3R)-N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156195
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132667749

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 133167972) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSCc3c(Cl)cccc3Cl)C2)cc1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ZZSCPXJSSORTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3S2/c1-16-7-9-18(10-8-16)31(28,29)26-12-3-4-17(14-26)22(27)25-11-13-30-15-19-20(23)5-2-6-21(19)24/h2,5-10,17H,3-4,11-15H2,1H3,(H,25,27).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 501.50 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 133167972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).