4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile

C22H22N4O3S — CID 27330276

IUPAC4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3ccc4ccccc43)CC2)cc1
InChIInChI=1S/C22H22N4O3S/c23-17-18-5-7-20(8-6-18)30(28,29)26-15-13-25(14-16-26)22(27)10-12-24-11-9-19-3-1-2-4-21(19)24/h1-9,11H,10,12-16H2
InChIKeyBJMWETMYHRFQOP-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.44
Rot. Bonds5

About 4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 27330276) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID27330276
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3ccc4ccccc43)CC2)cc1
InChIInChI=1S/C22H22N4O3S/c23-17-18-5-7-20(8-6-18)30(28,29)26-15-13-25(14-16-26)22(27)10-12-24-11-9-19-3-1-2-4-21(19)24/h1-9,11H,10,12-16H2
InChIKeyBJMWETMYHRFQOP-UHFFFAOYSA-N
XLogP2.44
TPSA86.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
3-(6-chloroindol-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 86206796
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone
CID 60550687
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
4-[4-(2-cyclopentylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329941
1-(4-benzoyl-1,4-diazepan-1-yl)-3-indol-1-ylpropan-1-one
CID 36615779
4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55838179
6-(3-indol-1-ylpropanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174857
4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27330186
4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35737228
3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567472
cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate
CID 7638405

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 27330276) is 4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3ccc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is BJMWETMYHRFQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-17-18-5-7-20(8-6-18)30(28,29)26-15-13-25(14-16-26)22(27)10-12-24-11-9-19-3-1-2-4-21(19)24/h1-9,11H,10,12-16H2.
What are the key properties of 4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 422.51 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 27330276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).