1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine

C19H26BrN3O2S — CID 66715267

IUPAC1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine
SMILESCC(C1CCN(c2c(S(C)(=O)=O)cnc3ccc(Br)cc23)CC1)N(C)C
InChIInChI=1S/C19H26BrN3O2S/c1-13(22(2)3)14-7-9-23(10-8-14)19-16-11-15(20)5-6-17(16)21-12-18(19)26(4,24)25/h5-6,11-14H,7-10H2,1-4H3
InChIKeyQGQJOJFBUPHXJU-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.57
Rot. Bonds4

About 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine

1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine (PubChem CID 66715267) has the molecular formula C19H26BrN3O2S and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine
PubChem CID66715267
Molecular FormulaC19H26BrN3O2S
Molecular Weight440.41 g/mol
Exact Mass439.09
IUPAC Name1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine
SMILESCC(C1CCN(c2c(S(C)(=O)=O)cnc3ccc(Br)cc23)CC1)N(C)C
InChIInChI=1S/C19H26BrN3O2S/c1-13(22(2)3)14-7-9-23(10-8-14)19-16-11-15(20)5-6-17(16)21-12-18(19)26(4,24)25/h5-6,11-14H,7-10H2,1-4H3
InChIKeyQGQJOJFBUPHXJU-UHFFFAOYSA-N
XLogP3.57
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine 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 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine (CID 66715267) is 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine is CC(C1CCN(c2c(S(C)(=O)=O)cnc3ccc(Br)cc23)CC1)N(C)C.
What is the InChIKey of 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine?
The InChIKey is QGQJOJFBUPHXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2S/c1-13(22(2)3)14-7-9-23(10-8-14)19-16-11-15(20)5-6-17(16)21-12-18(19)26(4,24)25/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine?
1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine has a molecular weight of 440.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 66715267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).