2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C20H16BrN3O4S — CID 55648413

IUPAC2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3cc(Br)ccc3o2)CC1
InChIInChI=1S/C20H16BrN3O4S/c21-16-5-6-17-15(11-16)12-18(28-17)20(25)23-7-9-24(10-8-23)29(26,27)19-4-2-1-3-14(19)13-22/h1-6,11-12H,7-10H2
InChIKeyFWEXUZUOKRCKNQ-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.21
Rot. Bonds3

About 2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 55648413) has the molecular formula C20H16BrN3O4S and a molecular weight of 474.34 g/mol. Its IUPAC name is 2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID55648413
Molecular FormulaC20H16BrN3O4S
Molecular Weight474.34 g/mol
Exact Mass473.00
IUPAC Name2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3cc(Br)ccc3o2)CC1
InChIInChI=1S/C20H16BrN3O4S/c21-16-5-6-17-15(11-16)12-18(28-17)20(25)23-7-9-24(10-8-23)29(26,27)19-4-2-1-3-14(19)13-22/h1-6,11-12H,7-10H2
InChIKeyFWEXUZUOKRCKNQ-UHFFFAOYSA-N
XLogP3.21
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 46437678
[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 78865868
(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 46431094
(5-chloro-1-benzofuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 29363797
1-(5-bromo-1-benzofuran-2-carbonyl)piperidine-4-carbonitrile
CID 49062183
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[[5-[4-(2-cyanophenyl)sulfonylpiperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55834847
2-[4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110396125

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 55648413) is 2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3cc(Br)ccc3o2)CC1.
What is the InChIKey of 2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is FWEXUZUOKRCKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4S/c21-16-5-6-17-15(11-16)12-18(28-17)20(25)23-7-9-24(10-8-23)29(26,27)19-4-2-1-3-14(19)13-22/h1-6,11-12H,7-10H2.
What are the key properties of 2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 474.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55648413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).