4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine

C20H22BrNO2S — CID 71699305

IUPAC4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine
SMILESO=S(=O)(/C=C/c1ccc(Br)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H22BrNO2S/c21-20-8-6-17(7-9-20)12-15-25(23,24)22-13-10-19(11-14-22)16-18-4-2-1-3-5-18/h1-9,12,15,19H,10-11,13-14,16H2/b15-12+
InChIKeyHGNRDEWQLLLQCB-NTCAYCPXSA-N
MW420.37 g/mol
LogP4.70
Rot. Bonds5

About 4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine

4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine (PubChem CID 71699305) has the molecular formula C20H22BrNO2S and a molecular weight of 420.37 g/mol. Its IUPAC name is 4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine
PubChem CID71699305
Molecular FormulaC20H22BrNO2S
Molecular Weight420.37 g/mol
Exact Mass419.06
IUPAC Name4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine
SMILESO=S(=O)(/C=C/c1ccc(Br)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H22BrNO2S/c21-20-8-6-17(7-9-20)12-15-25(23,24)22-13-10-19(11-14-22)16-18-4-2-1-3-5-18/h1-9,12,15,19H,10-11,13-14,16H2/b15-12+
InChIKeyHGNRDEWQLLLQCB-NTCAYCPXSA-N
XLogP4.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine?
The IUPAC name of 4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine (CID 71699305) is 4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine.
What is the SMILES notation for 4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine?
The canonical SMILES for 4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine is O=S(=O)(/C=C/c1ccc(Br)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine?
The InChIKey is HGNRDEWQLLLQCB-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H22BrNO2S/c21-20-8-6-17(7-9-20)12-15-25(23,24)22-13-10-19(11-14-22)16-18-4-2-1-3-5-18/h1-9,12,15,19H,10-11,13-14,16H2/b15-12+.
What are the key properties of 4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine?
4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine has a molecular weight of 420.37 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperidine is sourced from PubChem (CID 71699305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).