4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile

C21H22BrN3O4S — CID 35737228

IUPAC4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1Br
InChIInChI=1S/C21H22BrN3O4S/c1-29-20-8-4-16(14-19(20)22)5-9-21(26)24-10-12-25(13-11-24)30(27,28)18-6-2-17(15-23)3-7-18/h2-4,6-8,14H,5,9-13H2,1H3
InChIKeyJQVKYYCADVGDMJ-UHFFFAOYSA-N
MW492.40 g/mol
LogP2.80
Rot. Bonds6

About 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 35737228) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID35737228
Molecular FormulaC21H22BrN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.05
IUPAC Name4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1Br
InChIInChI=1S/C21H22BrN3O4S/c1-29-20-8-4-16(14-19(20)22)5-9-21(26)24-10-12-25(13-11-24)30(27,28)18-6-2-17(15-23)3-7-18/h2-4,6-8,14H,5,9-13H2,1H3
InChIKeyJQVKYYCADVGDMJ-UHFFFAOYSA-N
XLogP2.80
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile with MolForge

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55454407
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 55409593
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 2548087
3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589647
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 35737228) is 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile is COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1Br.
What is the InChIKey of 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JQVKYYCADVGDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c1-29-20-8-4-16(14-19(20)22)5-9-21(26)24-10-12-25(13-11-24)30(27,28)18-6-2-17(15-23)3-7-18/h2-4,6-8,14H,5,9-13H2,1H3.
What are the key properties of 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 492.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 35737228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).