N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

C21H25N3O4S — CID 11750370

IUPACN-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCOc1cccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)c1
InChIInChI=1S/C21H25N3O4S/c1-27-19-6-2-4-17(14-19)16-28-13-12-22-10-11-24-29(25,26)21-7-3-5-18-15-23-9-8-20(18)21/h2-9,14-15,22,24H,10-13,16H2,1H3
InChIKeyGNQICQDUDXNZCE-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.33
Rot. Bonds11

About N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 11750370) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID11750370
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCOc1cccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)c1
InChIInChI=1S/C21H25N3O4S/c1-27-19-6-2-4-17(14-19)16-28-13-12-22-10-11-24-29(25,26)21-7-3-5-18-15-23-9-8-20(18)21/h2-9,14-15,22,24H,10-13,16H2,1H3
InChIKeyGNQICQDUDXNZCE-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'}

Analyze N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide (CID 11750370) is N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide is COc1cccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)c1.
What is the InChIKey of N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is GNQICQDUDXNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-27-19-6-2-4-17(14-19)16-28-13-12-22-10-11-24-29(25,26)21-7-3-5-18-15-23-9-8-20(18)21/h2-9,14-15,22,24H,10-13,16H2,1H3.
What are the key properties of N-[2-[2-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[2-[(3-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-[(3-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 11750370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).