1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide

C16H23BrN2O4S — CID 53283935

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCOCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O4S/c1-23-11-8-18-16(20)14-6-9-19(10-7-14)24(21,22)12-13-2-4-15(17)5-3-13/h2-5,14H,6-12H2,1H3,(H,18,20)
InChIKeyCJNKHWJNWUFIIG-UHFFFAOYSA-N
MW419.34 g/mol
LogP1.75
Rot. Bonds7

About 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 53283935) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
PubChem CID53283935
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCOCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O4S/c1-23-11-8-18-16(20)14-6-9-19(10-7-14)24(21,22)12-13-2-4-15(17)5-3-13/h2-5,14H,6-12H2,1H3,(H,18,20)
InChIKeyCJNKHWJNWUFIIG-UHFFFAOYSA-N
XLogP1.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 51.75
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-[(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
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 43876468
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46771321
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 43908976
1-(4-bromophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2295277
1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92672014
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-4-carboxamide
CID 53283991
1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28566601
1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 92642602
1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 28569428

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide (CID 53283935) is 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide is COCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
The InChIKey is CJNKHWJNWUFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-23-11-8-18-16(20)14-6-9-19(10-7-14)24(21,22)12-13-2-4-15(17)5-3-13/h2-5,14H,6-12H2,1H3,(H,18,20).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 419.34 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 53283935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).