N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide

C20H22BrN3O3S — CID 58816130

IUPACN-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCc1ccc(OCCNCCNS(=O)(=O)c2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C20H22BrN3O3S/c1-15-5-6-19(18(21)13-15)27-12-11-22-9-10-24-28(25,26)20-4-2-3-16-14-23-8-7-17(16)20/h2-8,13-14,22,24H,9-12H2,1H3
InChIKeyIKFSSUDPPDUXGN-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.25
Rot. Bonds9

About N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide

N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 58816130) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID58816130
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC NameN-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCc1ccc(OCCNCCNS(=O)(=O)c2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C20H22BrN3O3S/c1-15-5-6-19(18(21)13-15)27-12-11-22-9-10-24-28(25,26)20-4-2-3-16-14-23-8-7-17(16)20/h2-8,13-14,22,24H,9-12H2,1H3
InChIKeyIKFSSUDPPDUXGN-UHFFFAOYSA-N
XLogP3.25
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide (CID 58816130) is N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide is Cc1ccc(OCCNCCNS(=O)(=O)c2cccc3cnccc23)c(Br)c1.
What is the InChIKey of N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is IKFSSUDPPDUXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-15-5-6-19(18(21)13-15)27-12-11-22-9-10-24-28(25,26)20-4-2-3-16-14-23-8-7-17(16)20/h2-8,13-14,22,24H,9-12H2,1H3.
What are the key properties of N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 464.39 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 58816130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).