3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline

C20H21N3O2S — CID 22503454

IUPAC3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline
SMILESCS(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCNCC3)n2)cc1
InChIInChI=1S/C20H21N3O2S/c1-26(24,25)17-8-6-15(7-9-17)19-14-16-4-2-3-5-18(16)20(22-19)23-12-10-21-11-13-23/h2-9,14,21H,10-13H2,1H3
InChIKeyBSOJFKANFGDIJH-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.71
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline

3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline (PubChem CID 22503454) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline
PubChem CID22503454
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline
SMILESCS(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCNCC3)n2)cc1
InChIInChI=1S/C20H21N3O2S/c1-26(24,25)17-8-6-15(7-9-17)19-14-16-4-2-3-5-18(16)20(22-19)23-12-10-21-11-13-23/h2-9,14,21H,10-13H2,1H3
InChIKeyBSOJFKANFGDIJH-UHFFFAOYSA-N
XLogP2.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline (CID 22503454) is 3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline is CS(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCNCC3)n2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline?
The InChIKey is BSOJFKANFGDIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-26(24,25)17-8-6-15(7-9-17)19-14-16-4-2-3-5-18(16)20(22-19)23-12-10-21-11-13-23/h2-9,14,21H,10-13H2,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline?
3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline has a molecular weight of 367.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline is sourced from PubChem (CID 22503454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).