(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

C20H19BrN4O3S — CID 1257108

IUPAC(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H19BrN4O3S/c1-29(27,28)25-9-7-24(8-10-25)20(26)17-12-19(14-3-2-6-22-13-14)23-18-5-4-15(21)11-16(17)18/h2-6,11-13H,7-10H2,1H3
InChIKeyYCGSWHKQFMNUHL-UHFFFAOYSA-N
MW475.37 g/mol
LogP2.78
Rot. Bonds3

About (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 1257108) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID1257108
Molecular FormulaC20H19BrN4O3S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC Name(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H19BrN4O3S/c1-29(27,28)25-9-7-24(8-10-25)20(26)17-12-19(14-3-2-6-22-13-14)23-18-5-4-15(21)11-16(17)18/h2-6,11-13H,7-10H2,1H3
InChIKeyYCGSWHKQFMNUHL-UHFFFAOYSA-N
XLogP2.78
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone 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 (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 1257108) is (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1.
What is the InChIKey of (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is YCGSWHKQFMNUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c1-29(27,28)25-9-7-24(8-10-25)20(26)17-12-19(14-3-2-6-22-13-14)23-18-5-4-15(21)11-16(17)18/h2-6,11-13H,7-10H2,1H3.
What are the key properties of (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 475.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 1257108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).