1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

C23H30N2O4S2 — CID 100654853

IUPAC1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H30N2O4S2/c1-18-4-3-5-19(16-18)17-30-15-12-24-23(26)20-10-13-25(14-11-20)31(27,28)22-8-6-21(29-2)7-9-22/h3-9,16,20H,10-15,17H2,1-2H3,(H,24,26)
InChIKeyXLZRLWRMHWRFKN-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.45
Rot. Bonds9

About 1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 100654853) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
PubChem CID100654853
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC Name1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H30N2O4S2/c1-18-4-3-5-19(16-18)17-30-15-12-24-23(26)20-10-13-25(14-11-20)31(27,28)22-8-6-21(29-2)7-9-22/h3-9,16,20H,10-15,17H2,1-2H3,(H,24,26)
InChIKeyXLZRLWRMHWRFKN-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100656350
N-butyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2188546
(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 28569761
1-(3,4-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294416
(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 99970102
1-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294766
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45009188
1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 100645726
N-(2,2-dimethylpropyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100799217
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 33345459
1-(4-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3192910
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 100654853) is 1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The InChIKey is XLZRLWRMHWRFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c1-18-4-3-5-19(16-18)17-30-15-12-24-23(26)20-10-13-25(14-11-20)31(27,28)22-8-6-21(29-2)7-9-22/h3-9,16,20H,10-15,17H2,1-2H3,(H,24,26).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 100654853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).