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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Related Compounds

4-(2-Bromo-6-piperazin-1-ylpyridin-4-sulphonyl)-phenylamine
CID 10982183
1-[2-(4-Bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine
CID 133312112
2-[4-(Benzenesulfonyl)piperidin-1-yl]-6-(trifluoromethyl)pyridine
CID 139028889
2-[(Phenylsulfonyl)methyl]-6-(4-methylpiperazin-1-yl)-pyridin-3-ylamine
CID 58934063
N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-lambda6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 135381449
N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 146546115
N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 146546125
2-{4-[(4-Bromophenyl)sulfonyl]piperazino}-4,6-dimethylnicotinonitrile
CID 1488108
2-{4-[(4-Bromophenyl)sulfonyl]-1,4-diazepan-1-yl}-4,6-dimethylnicotinonitrile
CID 1488111
1-(4-Bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
CID 3264362
1-(2-Bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
CID 3868548
1-(3-Bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
CID 5003389

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).