1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide

C20H25BrN2O4S2 — CID 92683691

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H25BrN2O4S2/c21-18-5-3-16(4-6-18)15-29(25,26)23-10-7-17(8-11-23)20(24)22-9-13-28-14-19-2-1-12-27-19/h1-6,12,17H,7-11,13-15H2,(H,22,24)
InChIKeyGHQHICLCWLKVNA-UHFFFAOYSA-N
MW501.47 g/mol
LogP3.63
Rot. Bonds9

About 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide (PubChem CID 92683691) has the molecular formula C20H25BrN2O4S2 and a molecular weight of 501.47 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
PubChem CID92683691
Molecular FormulaC20H25BrN2O4S2
Molecular Weight501.47 g/mol
Exact Mass500.04
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H25BrN2O4S2/c21-18-5-3-16(4-6-18)15-29(25,26)23-10-7-17(8-11-23)20(24)22-9-13-28-14-19-2-1-12-27-19/h1-6,12,17H,7-11,13-15H2,(H,22,24)
InChIKeyGHQHICLCWLKVNA-UHFFFAOYSA-N
XLogP3.63
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.63
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

1-[(4-bromophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-4-carboxamide
CID 53283991
N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99952674
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45006705
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 43908976
1-benzoyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 3437366
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 92682266
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970113
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 43876468
(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 39969578

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide (CID 92683691) is 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide is O=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
The InChIKey is GHQHICLCWLKVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O4S2/c21-18-5-3-16(4-6-18)15-29(25,26)23-10-7-17(8-11-23)20(24)22-9-13-28-14-19-2-1-12-27-19/h1-6,12,17H,7-11,13-15H2,(H,22,24).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 92683691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).