N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide

C13H15BrN2O3S — CID 114295991

IUPACN-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCOCCBr)c1cccc2cnccc12
InChIInChI=1S/C13H15BrN2O3S/c14-5-8-19-9-7-16-20(17,18)13-3-1-2-11-10-15-6-4-12(11)13/h1-4,6,10,16H,5,7-9H2
InChIKeyDYAOOXJCRPYRHN-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.92
Rot. Bonds7

About N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide

N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide (PubChem CID 114295991) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
PubChem CID114295991
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC NameN-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCOCCBr)c1cccc2cnccc12
InChIInChI=1S/C13H15BrN2O3S/c14-5-8-19-9-7-16-20(17,18)13-3-1-2-11-10-15-6-4-12(11)13/h1-4,6,10,16H,5,7-9H2
InChIKeyDYAOOXJCRPYRHN-UHFFFAOYSA-N
XLogP1.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide
CID 106308158
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide
CID 106245479
N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 11177495
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-hex-5-ynylisoquinoline-5-sulfonamide
CID 103756893
N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
CID 25036128
N-(5-amino-4-methylpentyl)isoquinoline-5-sulfonamide
CID 106154222
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816145

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide (CID 114295991) is N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCOCCBr)c1cccc2cnccc12.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide?
The InChIKey is DYAOOXJCRPYRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c14-5-8-19-9-7-16-20(17,18)13-3-1-2-11-10-15-6-4-12(11)13/h1-4,6,10,16H,5,7-9H2.
What are the key properties of N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide?
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide has a molecular weight of 359.25 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 114295991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).