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

C19H19BrFN3O3S — CID 58816145

IUPACN-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCOc1ccc(F)cc1Br)c1cccc2cnccc12
InChIInChI=1S/C19H19BrFN3O3S/c20-17-12-15(21)4-5-18(17)27-11-10-22-8-9-24-28(25,26)19-3-1-2-14-13-23-7-6-16(14)19/h1-7,12-13,22,24H,8-11H2
InChIKeyCKEJQSAXWGNTOP-UHFFFAOYSA-N
MW468.35 g/mol
LogP3.08
Rot. Bonds9

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

N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 58816145) has the molecular formula C19H19BrFN3O3S and a molecular weight of 468.35 g/mol. Its IUPAC name is N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID58816145
Molecular FormulaC19H19BrFN3O3S
Molecular Weight468.35 g/mol
Exact Mass467.03
IUPAC NameN-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCOc1ccc(F)cc1Br)c1cccc2cnccc12
InChIInChI=1S/C19H19BrFN3O3S/c20-17-12-15(21)4-5-18(17)27-11-10-22-8-9-24-28(25,26)19-3-1-2-14-13-23-7-6-16(14)19/h1-7,12-13,22,24H,8-11H2
InChIKeyCKEJQSAXWGNTOP-UHFFFAOYSA-N
XLogP3.08
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 53.08
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-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide (CID 58816145) is N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCCOc1ccc(F)cc1Br)c1cccc2cnccc12.
What is the InChIKey of N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is CKEJQSAXWGNTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O3S/c20-17-12-15(21)4-5-18(17)27-11-10-22-8-9-24-28(25,26)19-3-1-2-14-13-23-7-6-16(14)19/h1-7,12-13,22,24H,8-11H2.
What are the key properties of N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 468.35 g/mol, XLogP of 3.08, 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-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 58816145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).