2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine

C19H26BrN3O2S — CID 66715268

IUPAC2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCC1CCN(c2c(S(C)(=O)=O)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C19H26BrN3O2S/c1-22(2)9-6-14-7-10-23(11-8-14)19-16-12-15(20)4-5-17(16)21-13-18(19)26(3,24)25/h4-5,12-14H,6-11H2,1-3H3
InChIKeyJQGCUVCJRDSKQJ-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.57
Rot. Bonds5

About 2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine

2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine (PubChem CID 66715268) has the molecular formula C19H26BrN3O2S and a molecular weight of 440.41 g/mol. Its IUPAC name is 2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine
PubChem CID66715268
Molecular FormulaC19H26BrN3O2S
Molecular Weight440.41 g/mol
Exact Mass439.09
IUPAC Name2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCC1CCN(c2c(S(C)(=O)=O)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C19H26BrN3O2S/c1-22(2)9-6-14-7-10-23(11-8-14)19-16-12-15(20)4-5-17(16)21-13-18(19)26(3,24)25/h4-5,12-14H,6-11H2,1-3H3
InChIKeyJQGCUVCJRDSKQJ-UHFFFAOYSA-N
XLogP3.57
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine (CID 66715268) is 2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine is CN(C)CCC1CCN(c2c(S(C)(=O)=O)cnc3ccc(Br)cc23)CC1.
What is the InChIKey of 2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine?
The InChIKey is JQGCUVCJRDSKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2S/c1-22(2)9-6-14-7-10-23(11-8-14)19-16-12-15(20)4-5-17(16)21-13-18(19)26(3,24)25/h4-5,12-14H,6-11H2,1-3H3.
What are the key properties of 2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine?
2-[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, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromo-3-methylsulfonylquinolin-4-yl)piperidin-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 66715268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).