6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine

C17H16BrNO2S — CID 135162045

IUPAC6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine
SMILESO=S(=O)(c1ccc(Br)cc1)c1ccc(C2=NCCCC2)cc1
InChIInChI=1S/C17H16BrNO2S/c18-14-6-10-16(11-7-14)22(20,21)15-8-4-13(5-9-15)17-3-1-2-12-19-17/h4-11H,1-3,12H2
InChIKeyZVWMRXFOITWPCJ-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.25
Rot. Bonds3

About 6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine

6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine (PubChem CID 135162045) has the molecular formula C17H16BrNO2S and a molecular weight of 378.29 g/mol. Its IUPAC name is 6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine
PubChem CID135162045
Molecular FormulaC17H16BrNO2S
Molecular Weight378.29 g/mol
Exact Mass377.01
IUPAC Name6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine
SMILESO=S(=O)(c1ccc(Br)cc1)c1ccc(C2=NCCCC2)cc1
InChIInChI=1S/C17H16BrNO2S/c18-14-6-10-16(11-7-14)22(20,21)15-8-4-13(5-9-15)17-3-1-2-12-19-17/h4-11H,1-3,12H2
InChIKeyZVWMRXFOITWPCJ-UHFFFAOYSA-N
XLogP4.25
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine?
The IUPAC name of 6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine (CID 135162045) is 6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for 6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine?
The canonical SMILES for 6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine is O=S(=O)(c1ccc(Br)cc1)c1ccc(C2=NCCCC2)cc1.
What is the InChIKey of 6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine?
The InChIKey is ZVWMRXFOITWPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2S/c18-14-6-10-16(11-7-14)22(20,21)15-8-4-13(5-9-15)17-3-1-2-12-19-17/h4-11H,1-3,12H2.
What are the key properties of 6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine?
6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine has a molecular weight of 378.29 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-bromophenyl)sulfonylphenyl]-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 135162045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).