6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine

C17H22BrN3O2S — CID 66715661

IUPAC6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine
SMILESCN1CCC(CNc2c(S(C)(=O)=O)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C17H22BrN3O2S/c1-21-7-5-12(6-8-21)10-20-17-14-9-13(18)3-4-15(14)19-11-16(17)24(2,22)23/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyCPVDFNHMBAZKRA-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.15
Rot. Bonds4

About 6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine

6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine (PubChem CID 66715661) has the molecular formula C17H22BrN3O2S and a molecular weight of 412.35 g/mol. Its IUPAC name is 6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine
PubChem CID66715661
Molecular FormulaC17H22BrN3O2S
Molecular Weight412.35 g/mol
Exact Mass411.06
IUPAC Name6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine
SMILESCN1CCC(CNc2c(S(C)(=O)=O)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C17H22BrN3O2S/c1-21-7-5-12(6-8-21)10-20-17-14-9-13(18)3-4-15(14)19-11-16(17)24(2,22)23/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyCPVDFNHMBAZKRA-UHFFFAOYSA-N
XLogP3.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine?
The IUPAC name of 6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine (CID 66715661) is 6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine?
The canonical SMILES for 6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine is CN1CCC(CNc2c(S(C)(=O)=O)cnc3ccc(Br)cc23)CC1.
What is the InChIKey of 6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine?
The InChIKey is CPVDFNHMBAZKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S/c1-21-7-5-12(6-8-21)10-20-17-14-9-13(18)3-4-15(14)19-11-16(17)24(2,22)23/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine?
6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine has a molecular weight of 412.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine is sourced from PubChem (CID 66715661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).