N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

C21H25N3O4S — CID 11177495

IUPACN-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCOc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C21H25N3O4S/c1-27-19-7-5-17(6-8-19)16-28-14-13-22-11-12-24-29(25,26)21-4-2-3-18-15-23-10-9-20(18)21/h2-10,15,22,24H,11-14,16H2,1H3
InChIKeyHGUNWHGLYNLWEE-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.33
Rot. Bonds11

About N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 11177495) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID11177495
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCOc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C21H25N3O4S/c1-27-19-7-5-17(6-8-19)16-28-14-13-22-11-12-24-29(25,26)21-4-2-3-18-15-23-10-9-20(18)21/h2-10,15,22,24H,11-14,16H2,1H3
InChIKeyHGUNWHGLYNLWEE-UHFFFAOYSA-N
XLogP2.33
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991
N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816130
N-(2-phenylmethoxyethyl)naphthalene-1-sulfonamide
CID 139969441
N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide
CID 106245479
N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide
CID 106308158
methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride
CID 139635924
N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816145
N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
CID 25036128
N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
CID 57202541
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide (CID 11177495) is N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide is COc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1.
What is the InChIKey of N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is HGUNWHGLYNLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-27-19-7-5-17(6-8-19)16-28-14-13-22-11-12-24-29(25,26)21-4-2-3-18-15-23-10-9-20(18)21/h2-10,15,22,24H,11-14,16H2,1H3.
What are the key properties of N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 415.52 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 11177495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).