5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide

C18H17BrN2O3S — CID 17440973

IUPAC5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCc1nccc2ccccc12
InChIInChI=1S/C18H17BrN2O3S/c1-2-24-17-8-7-14(19)11-18(17)25(22,23)21-12-16-15-6-4-3-5-13(15)9-10-20-16/h3-11,21H,2,12H2,1H3
InChIKeyQCSAKZHIZHOVHC-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.87
Rot. Bonds6

About 5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide

5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide (PubChem CID 17440973) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
PubChem CID17440973
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCc1nccc2ccccc12
InChIInChI=1S/C18H17BrN2O3S/c1-2-24-17-8-7-14(19)11-18(17)25(22,23)21-12-16-15-6-4-3-5-13(15)9-10-20-16/h3-11,21H,2,12H2,1H3
InChIKeyQCSAKZHIZHOVHC-UHFFFAOYSA-N
XLogP3.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-ethoxy-N-naphthalen-1-ylbenzenesulfonamide
CID 2394336
5-bromo-2-ethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 40665032
5-bromo-N-(2-chloropyrimidin-4-yl)-2-ethoxybenzenesulfonamide
CID 116798881
5-bromo-2-ethoxy-N-(2-quinolin-8-ylethyl)benzenesulfonamide
CID 16615074
5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318717
5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925
5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122443
N-benzhydryl-5-bromo-2-ethoxybenzenesulfonamide
CID 2386375
5-bromo-2-propoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 27266270
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 1294409
5-bromo-N-(3-chloropyrazin-2-yl)-2-ethoxybenzenesulfonamide
CID 102990126
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121074745

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide (CID 17440973) is 5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)NCc1nccc2ccccc12.
What is the InChIKey of 5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide?
The InChIKey is QCSAKZHIZHOVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-2-24-17-8-7-14(19)11-18(17)25(22,23)21-12-16-15-6-4-3-5-13(15)9-10-20-16/h3-11,21H,2,12H2,1H3.
What are the key properties of 5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide?
5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide has a molecular weight of 421.32 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 17440973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).