N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

C20H21Cl2N3O3S — CID 11248014

IUPACN-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCOCc1ccc(Cl)c(Cl)c1)c1cccc2cnccc12
InChIInChI=1S/C20H21Cl2N3O3S/c21-18-5-4-15(12-19(18)22)14-28-11-10-23-8-9-25-29(26,27)20-3-1-2-16-13-24-7-6-17(16)20/h1-7,12-13,23,25H,8-11,14H2
InChIKeyAKVNUSZCBOOPMV-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.63
Rot. Bonds10

About N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 11248014) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID11248014
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC NameN-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCOCc1ccc(Cl)c(Cl)c1)c1cccc2cnccc12
InChIInChI=1S/C20H21Cl2N3O3S/c21-18-5-4-15(12-19(18)22)14-28-11-10-23-8-9-25-29(26,27)20-3-1-2-16-13-24-7-6-17(16)20/h1-7,12-13,23,25H,8-11,14H2
InChIKeyAKVNUSZCBOOPMV-UHFFFAOYSA-N
XLogP3.63
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.63
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-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide (CID 11248014) is N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCCOCc1ccc(Cl)c(Cl)c1)c1cccc2cnccc12.
What is the InChIKey of N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is AKVNUSZCBOOPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c21-18-5-4-15(12-19(18)22)14-28-11-10-23-8-9-25-29(26,27)20-3-1-2-16-13-24-7-6-17(16)20/h1-7,12-13,23,25H,8-11,14H2.
What are the key properties of N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 454.38 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3,4-dichlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 11248014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).