7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline

C21H23N3O2S — CID 118712406

IUPAC7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline
SMILESCc1cc(C)cc(S(=O)(=O)c2ccc3ccnc(N4CCNCC4)c3c2)c1
InChIInChI=1S/C21H23N3O2S/c1-15-11-16(2)13-19(12-15)27(25,26)18-4-3-17-5-6-23-21(20(17)14-18)24-9-7-22-8-10-24/h3-6,11-14,22H,7-10H2,1-2H3
InChIKeyNSDSWPBELPPQQI-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.09
Rot. Bonds3

About 7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline

7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline (PubChem CID 118712406) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline.

Molecular Properties

Compound Name7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline
PubChem CID118712406
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline
SMILESCc1cc(C)cc(S(=O)(=O)c2ccc3ccnc(N4CCNCC4)c3c2)c1
InChIInChI=1S/C21H23N3O2S/c1-15-11-16(2)13-19(12-15)27(25,26)18-4-3-17-5-6-23-21(20(17)14-18)24-9-7-22-8-10-24/h3-6,11-14,22H,7-10H2,1-2H3
InChIKeyNSDSWPBELPPQQI-UHFFFAOYSA-N
XLogP3.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline?
The IUPAC name of 7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline (CID 118712406) is 7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline.
What is the SMILES notation for 7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline?
The canonical SMILES for 7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline is Cc1cc(C)cc(S(=O)(=O)c2ccc3ccnc(N4CCNCC4)c3c2)c1.
What is the InChIKey of 7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline?
The InChIKey is NSDSWPBELPPQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-11-16(2)13-19(12-15)27(25,26)18-4-3-17-5-6-23-21(20(17)14-18)24-9-7-22-8-10-24/h3-6,11-14,22H,7-10H2,1-2H3.
What are the key properties of 7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline?
7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline has a molecular weight of 381.50 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylphenyl)sulfonyl-1-piperazin-1-ylisoquinoline is sourced from PubChem (CID 118712406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).