2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile

C19H18BrN3O3S — CID 133451292

IUPAC2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(Br)cc3C#N)CC2)cc1
InChIInChI=1S/C19H18BrN3O3S/c1-14(24)15-2-5-18(6-3-15)27(25,26)23-10-8-22(9-11-23)19-7-4-17(20)12-16(19)13-21/h2-7,12H,8-11H2,1H3
InChIKeyMPNXTGISZYQDHU-UHFFFAOYSA-N
MW448.34 g/mol
LogP3.03
Rot. Bonds4

About 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile

2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile (PubChem CID 133451292) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile
PubChem CID133451292
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(Br)cc3C#N)CC2)cc1
InChIInChI=1S/C19H18BrN3O3S/c1-14(24)15-2-5-18(6-3-15)27(25,26)23-10-8-22(9-11-23)19-7-4-17(20)12-16(19)13-21/h2-7,12H,8-11H2,1H3
InChIKeyMPNXTGISZYQDHU-UHFFFAOYSA-N
XLogP3.03
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277
2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 99802300
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
1-[3-fluoro-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 26541806
1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55636005
4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133465874
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile?
The IUPAC name of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile (CID 133451292) is 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile.
What is the SMILES notation for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile?
The canonical SMILES for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile is CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(Br)cc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile?
The InChIKey is MPNXTGISZYQDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-14(24)15-2-5-18(6-3-15)27(25,26)23-10-8-22(9-11-23)19-7-4-17(20)12-16(19)13-21/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile?
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile has a molecular weight of 448.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile is sourced from PubChem (CID 133451292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).