2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione

C22H21N3O4S2 — CID 2870411

IUPAC2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C22H21N3O4S2/c26-21-17-6-1-4-16-5-2-7-18(20(16)17)22(27)25(21)14-11-23-9-12-24(13-10-23)31(28,29)19-8-3-15-30-19/h1-8,15H,9-14H2
InChIKeyAZIKQUMRWOBKOP-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.50
Rot. Bonds5

About 2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2870411) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2870411
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C22H21N3O4S2/c26-21-17-6-1-4-16-5-2-7-18(20(16)17)22(27)25(21)14-11-23-9-12-24(13-10-23)31(28,29)19-8-3-15-30-19/h1-8,15H,9-14H2
InChIKeyAZIKQUMRWOBKOP-UHFFFAOYSA-N
XLogP2.50
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6551128
(1R,2S,6R,7R)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389432
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 91812593
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
CID 63397546
2-[2-(4-hydroxypiperidin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 21393697
2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139
1-[2-(2-fluorophenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 110601997
2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5069803
2-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2930106
2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2870515

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione (CID 2870411) is 2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is AZIKQUMRWOBKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c26-21-17-6-1-4-16-5-2-7-18(20(16)17)22(27)25(21)14-11-23-9-12-24(13-10-23)31(28,29)19-8-3-15-30-19/h1-8,15H,9-14H2.
What are the key properties of 2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 455.56 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2870411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).