3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide

C17H15BrClN3O2S — CID 133436656

IUPAC3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNc2ccc3cc(Br)cc(Cl)c3n2)c1
InChIInChI=1S/C17H15BrClN3O2S/c1-20-25(23,24)14-4-2-3-11(7-14)10-21-16-6-5-12-8-13(18)9-15(19)17(12)22-16/h2-9,20H,10H2,1H3,(H,21,22)
InChIKeyVUYLLSZAZPSHRV-UHFFFAOYSA-N
MW440.75 g/mol
LogP4.17
Rot. Bonds5

About 3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide

3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide (PubChem CID 133436656) has the molecular formula C17H15BrClN3O2S and a molecular weight of 440.75 g/mol. Its IUPAC name is 3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide
PubChem CID133436656
Molecular FormulaC17H15BrClN3O2S
Molecular Weight440.75 g/mol
Exact Mass438.98
IUPAC Name3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNc2ccc3cc(Br)cc(Cl)c3n2)c1
InChIInChI=1S/C17H15BrClN3O2S/c1-20-25(23,24)14-4-2-3-11(7-14)10-21-16-6-5-12-8-13(18)9-15(19)17(12)22-16/h2-9,20H,10H2,1H3,(H,21,22)
InChIKeyVUYLLSZAZPSHRV-UHFFFAOYSA-N
XLogP4.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.75
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethyl]ethanesulfonamide
CID 133437081
4-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N,N-dimethylbenzamide
CID 133436485
3-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-N-methylbenzenesulfonamide
CID 133373833
3-[(3,4-dichlorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 43688481
6-bromo-8-chloro-N-[(1-methylimidazol-2-yl)methyl]quinolin-2-amine
CID 133437021
N-methyl-3-[[(5-piperidin-1-ylsulfonyl-2-pyridinyl)amino]methyl]benzenesulfonamide
CID 55680935
4-chloro-N-[[3-(methylsulfamoyl)phenyl]methyl]thiophene-3-sulfonamide
CID 154848358
3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol
CID 75445295
3-[(3-chloro-4-methylphenyl)methylamino]-N-methylbenzenesulfonamide
CID 106816341
3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 133303380
N-methyl-6-(naphthalen-2-ylmethylamino)pyridine-3-sulfonamide
CID 133299071
3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310845

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide (CID 133436656) is 3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(CNc2ccc3cc(Br)cc(Cl)c3n2)c1.
What is the InChIKey of 3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide?
The InChIKey is VUYLLSZAZPSHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O2S/c1-20-25(23,24)14-4-2-3-11(7-14)10-21-16-6-5-12-8-13(18)9-15(19)17(12)22-16/h2-9,20H,10H2,1H3,(H,21,22).
What are the key properties of 3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide?
3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide has a molecular weight of 440.75 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 133436656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).