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

C20H22ClN3O3S — CID 11212291

IUPACN-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCOCc1ccccc1Cl)c1cccc2cnccc12
InChIInChI=1S/C20H22ClN3O3S/c21-19-6-2-1-4-17(19)15-27-13-12-22-10-11-24-28(25,26)20-7-3-5-16-14-23-9-8-18(16)20/h1-9,14,22,24H,10-13,15H2
InChIKeyBYYJMPBGGOXCJZ-UHFFFAOYSA-N
MW419.93 g/mol
LogP2.97
Rot. Bonds10

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

N-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 11212291) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID11212291
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCOCc1ccccc1Cl)c1cccc2cnccc12
InChIInChI=1S/C20H22ClN3O3S/c21-19-6-2-1-4-17(19)15-27-13-12-22-10-11-24-28(25,26)20-7-3-5-16-14-23-9-8-18(16)20/h1-9,14,22,24H,10-13,15H2
InChIKeyBYYJMPBGGOXCJZ-UHFFFAOYSA-N
XLogP2.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.97
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-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide (CID 11212291) is N-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCCOCc1ccccc1Cl)c1cccc2cnccc12.
What is the InChIKey of N-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is BYYJMPBGGOXCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c21-19-6-2-1-4-17(19)15-27-13-12-22-10-11-24-28(25,26)20-7-3-5-16-14-23-9-8-18(16)20/h1-9,14,22,24H,10-13,15H2.
What are the key properties of N-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 419.93 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 11212291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).