3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline

C20H21N3O2S — CID 10237186

IUPAC3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline
SMILESCc1ccccc1S(=O)(=O)c1cnc2c(N3CCNCC3)cccc2c1
InChIInChI=1S/C20H21N3O2S/c1-15-5-2-3-8-19(15)26(24,25)17-13-16-6-4-7-18(20(16)22-14-17)23-11-9-21-10-12-23/h2-8,13-14,21H,9-12H2,1H3
InChIKeySCMULMQNDLAMPS-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.79
Rot. Bonds3

About 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline

3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline (PubChem CID 10237186) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline.

Molecular Properties

Compound Name3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline
PubChem CID10237186
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline
SMILESCc1ccccc1S(=O)(=O)c1cnc2c(N3CCNCC3)cccc2c1
InChIInChI=1S/C20H21N3O2S/c1-15-5-2-3-8-19(15)26(24,25)17-13-16-6-4-7-18(20(16)22-14-17)23-11-9-21-10-12-23/h2-8,13-14,21H,9-12H2,1H3
InChIKeySCMULMQNDLAMPS-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline?
The IUPAC name of 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline (CID 10237186) is 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline.
What is the SMILES notation for 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline?
The canonical SMILES for 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline is Cc1ccccc1S(=O)(=O)c1cnc2c(N3CCNCC3)cccc2c1.
What is the InChIKey of 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline?
The InChIKey is SCMULMQNDLAMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-15-5-2-3-8-19(15)26(24,25)17-13-16-6-4-7-18(20(16)22-14-17)23-11-9-21-10-12-23/h2-8,13-14,21H,9-12H2,1H3.
What are the key properties of 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline?
3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline has a molecular weight of 367.47 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline is sourced from PubChem (CID 10237186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).