1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone

C20H26ClN3O6S — CID 152631878

IUPAC1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone
SMILESCOCCOCCOCC(=O)C1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)[C@@H]1N
InChIInChI=1S/C20H26ClN3O6S/c1-28-7-8-29-9-10-30-13-17(25)15-5-6-24(20(15)22)31(26,27)18-4-2-3-14-11-23-12-16(21)19(14)18/h2-4,11-12,15,20H,5-10,13,22H2,1H3/t15?,20-/m0/s1
InChIKeyZDRXKUOVZAIWHE-MBABXSBOSA-N
MW471.96 g/mol
LogP1.43
Rot. Bonds11

About 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone

1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone (PubChem CID 152631878) has the molecular formula C20H26ClN3O6S and a molecular weight of 471.96 g/mol. Its IUPAC name is 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone
PubChem CID152631878
Molecular FormulaC20H26ClN3O6S
Molecular Weight471.96 g/mol
Exact Mass471.12
IUPAC Name1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone
SMILESCOCCOCCOCC(=O)C1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)[C@@H]1N
InChIInChI=1S/C20H26ClN3O6S/c1-28-7-8-29-9-10-30-13-17(25)15-5-6-24(20(15)22)31(26,27)18-4-2-3-14-11-23-12-16(21)19(14)18/h2-4,11-12,15,20H,5-10,13,22H2,1H3/t15?,20-/m0/s1
InChIKeyZDRXKUOVZAIWHE-MBABXSBOSA-N
XLogP1.43
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone?
The IUPAC name of 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone (CID 152631878) is 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone.
What is the SMILES notation for 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone?
The canonical SMILES for 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone is COCCOCCOCC(=O)C1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)[C@@H]1N.
What is the InChIKey of 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone?
The InChIKey is ZDRXKUOVZAIWHE-MBABXSBOSA-N. The full InChI is InChI=1S/C20H26ClN3O6S/c1-28-7-8-29-9-10-30-13-17(25)15-5-6-24(20(15)22)31(26,27)18-4-2-3-14-11-23-12-16(21)19(14)18/h2-4,11-12,15,20H,5-10,13,22H2,1H3/t15?,20-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone?
1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone has a molecular weight of 471.96 g/mol, XLogP of 1.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone is sourced from PubChem (CID 152631878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).