3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline

C24H29N3O2S — CID 10173365

IUPAC3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline
SMILESCC(C)(C)CN1CCN(c2cccc3cc(S(=O)(=O)c4ccccc4)cnc23)CC1
InChIInChI=1S/C24H29N3O2S/c1-24(2,3)18-26-12-14-27(15-13-26)22-11-7-8-19-16-21(17-25-23(19)22)30(28,29)20-9-5-4-6-10-20/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyFGAGUIQKXNFVIR-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.24
Rot. Bonds4

About 3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline

3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline (PubChem CID 10173365) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline
PubChem CID10173365
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline
SMILESCC(C)(C)CN1CCN(c2cccc3cc(S(=O)(=O)c4ccccc4)cnc23)CC1
InChIInChI=1S/C24H29N3O2S/c1-24(2,3)18-26-12-14-27(15-13-26)22-11-7-8-19-16-21(17-25-23(19)22)30(28,29)20-9-5-4-6-10-20/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyFGAGUIQKXNFVIR-UHFFFAOYSA-N
XLogP4.24
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline 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-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline?
The IUPAC name of 3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline (CID 10173365) is 3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline?
The canonical SMILES for 3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline is CC(C)(C)CN1CCN(c2cccc3cc(S(=O)(=O)c4ccccc4)cnc23)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline?
The InChIKey is FGAGUIQKXNFVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-24(2,3)18-26-12-14-27(15-13-26)22-11-7-8-19-16-21(17-25-23(19)22)30(28,29)20-9-5-4-6-10-20/h4-11,16-17H,12-15,18H2,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline?
3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline has a molecular weight of 423.58 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-[4-(2,2-dimethylpropyl)piperazin-1-yl]quinoline is sourced from PubChem (CID 10173365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).