N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide

C14H19N3O3S — CID 106308158

IUPACN-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide
SMILESNCCOCCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H19N3O3S/c15-6-10-20-9-2-7-17-21(18,19)14-4-1-3-12-11-16-8-5-13(12)14/h1,3-5,8,11,17H,2,6-7,9-10,15H2
InChIKeyAXZYDNJRYXCWGG-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.88
Rot. Bonds8

About N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide

N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide (PubChem CID 106308158) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide
PubChem CID106308158
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide
SMILESNCCOCCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H19N3O3S/c15-6-10-20-9-2-7-17-21(18,19)14-4-1-3-12-11-16-8-5-13(12)14/h1,3-5,8,11,17H,2,6-7,9-10,15H2
InChIKeyAXZYDNJRYXCWGG-UHFFFAOYSA-N
XLogP0.88
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991
N-(5-amino-4-methylpentyl)isoquinoline-5-sulfonamide
CID 106154222
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
N-[3-(2-aminoethoxy)propyl]pyridine-3-sulfonamide
CID 114171596
N-hex-5-ynylisoquinoline-5-sulfonamide
CID 103756893
N-(2-aminoethyl)isoquinoline-8-sulfonamide
CID 14820604
N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide
CID 106245479
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-(6-aminohexyl)naphthalene-1-sulfonamide;hydron;chloride
CID 50987005
N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816130

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide (CID 106308158) is N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide is NCCOCCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide?
The InChIKey is AXZYDNJRYXCWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c15-6-10-20-9-2-7-17-21(18,19)14-4-1-3-12-11-16-8-5-13(12)14/h1,3-5,8,11,17H,2,6-7,9-10,15H2.
What are the key properties of N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide?
N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide has a molecular weight of 309.39 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 106308158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).