6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile

C18H19BrN4O2S — CID 133304356

IUPAC6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CCN(CCS(=O)(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C18H19BrN4O2S/c19-15-4-6-17(7-5-15)26(24,25)13-12-22-8-10-23(11-9-22)18-3-1-2-16(14-20)21-18/h1-7H,8-13H2
InChIKeyAGBZZNQUHQNBGO-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.31
Rot. Bonds5

About 6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile

6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 133304356) has the molecular formula C18H19BrN4O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is 6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile
PubChem CID133304356
Molecular FormulaC18H19BrN4O2S
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC Name6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CCN(CCS(=O)(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C18H19BrN4O2S/c19-15-4-6-17(7-5-15)26(24,25)13-12-22-8-10-23(11-9-22)18-3-1-2-16(14-20)21-18/h1-7H,8-13H2
InChIKeyAGBZZNQUHQNBGO-UHFFFAOYSA-N
XLogP2.31
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile (CID 133304356) is 6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile is N#Cc1cccc(N2CCN(CCS(=O)(=O)c3ccc(Br)cc3)CC2)n1.
What is the InChIKey of 6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is AGBZZNQUHQNBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2S/c19-15-4-6-17(7-5-15)26(24,25)13-12-22-8-10-23(11-9-22)18-3-1-2-16(14-20)21-18/h1-7H,8-13H2.
What are the key properties of 6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile?
6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 435.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 133304356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).