7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline

C19H19N3O2S — CID 10000442

IUPAC7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline
SMILESO=S(=O)(c1ccccc1)c1ccc2ccnc(N3CCNCC3)c2c1
InChIInChI=1S/C19H19N3O2S/c23-25(24,16-4-2-1-3-5-16)17-7-6-15-8-9-21-19(18(15)14-17)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2
InChIKeyABXJGXHRDIHELN-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.48
Rot. Bonds3

About 7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline

7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline (PubChem CID 10000442) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline.

Molecular Properties

Compound Name7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline
PubChem CID10000442
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline
SMILESO=S(=O)(c1ccccc1)c1ccc2ccnc(N3CCNCC3)c2c1
InChIInChI=1S/C19H19N3O2S/c23-25(24,16-4-2-1-3-5-16)17-7-6-15-8-9-21-19(18(15)14-17)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2
InChIKeyABXJGXHRDIHELN-UHFFFAOYSA-N
XLogP2.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline?
The IUPAC name of 7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline (CID 10000442) is 7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline.
What is the SMILES notation for 7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline?
The canonical SMILES for 7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline is O=S(=O)(c1ccccc1)c1ccc2ccnc(N3CCNCC3)c2c1.
What is the InChIKey of 7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline?
The InChIKey is ABXJGXHRDIHELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-25(24,16-4-2-1-3-5-16)17-7-6-15-8-9-21-19(18(15)14-17)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2.
What are the key properties of 7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline?
7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline has a molecular weight of 353.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-1-piperazin-1-ylisoquinoline is sourced from PubChem (CID 10000442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).