2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane

C85H112Cl5N17O24S9 — CID 161407237

IUPAC2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane
SMILESC.C.C.COCCOCCOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CS(=O)(=O)CC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CS(=O)(=O)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S
InChIInChI=1S/C20H26ClN3O6S.2C16H18ClN3O5S2.2C15H17ClN4O4S.3CH4.2H2S/c1-28-7-8-29-9-10-30-14-19(25)23-16-5-6-24(13-16)31(26,27)18-4-2-3-15-11-22-12-17(21)20(15)18;2*1-26(22,23)10-15(21)19-12-5-6-20(9-12)27(24,25)14-4-2-3-11-7-18-8-13(17)16(11)14;2*16-12-7-18-6-10-2-1-3-13(15(10)12)25(22,23)20-5-4-11(8-20)19-14(21)9-24-17;;;;;/h2-4,11-12,16H,5-10,13-14H2,1H3,(H,23,25);2*2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21);2*1-3,6-7,11H,4-5,8-9,17H2,(H,19,21);3*1H4;2*1H2/t16-;2*12-;2*11-;;;;;/m11010...../s1
InChIKeyVUZRNGMGDTXQJH-GNJDFTAOSA-N
MW2221.79 g/mol
LogP6.52
Rot. Bonds31

About 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane

2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane (PubChem CID 161407237) has the molecular formula C85H112Cl5N17O24S9 and a molecular weight of 2221.79 g/mol. Its IUPAC name is 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane.

Molecular Properties

Compound Name2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane
PubChem CID161407237
Molecular FormulaC85H112Cl5N17O24S9
Molecular Weight2221.79 g/mol
Exact Mass2217.40
IUPAC Name2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane
SMILESC.C.C.COCCOCCOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CS(=O)(=O)CC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CS(=O)(=O)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S
InChIInChI=1S/C20H26ClN3O6S.2C16H18ClN3O5S2.2C15H17ClN4O4S.3CH4.2H2S/c1-28-7-8-29-9-10-30-14-19(25)23-16-5-6-24(13-16)31(26,27)18-4-2-3-15-11-22-12-17(21)20(15)18;2*1-26(22,23)10-15(21)19-12-5-6-20(9-12)27(24,25)14-4-2-3-11-7-18-8-13(17)16(11)14;2*16-12-7-18-6-10-2-1-3-13(15(10)12)25(22,23)20-5-4-11(8-20)19-14(21)9-24-17;;;;;/h2-4,11-12,16H,5-10,13-14H2,1H3,(H,23,25);2*2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21);2*1-3,6-7,11H,4-5,8-9,17H2,(H,19,21);3*1H4;2*1H2/t16-;2*12-;2*11-;;;;;/m11010...../s1
InChIKeyVUZRNGMGDTXQJH-GNJDFTAOSA-N
XLogP6.52
TPSA563.32 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002221.79
LogP ≤ 56.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane?
The IUPAC name of 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane (CID 161407237) is 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane.
What is the SMILES notation for 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane?
The canonical SMILES for 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane is C.C.C.COCCOCCOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CS(=O)(=O)CC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CS(=O)(=O)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.
What is the InChIKey of 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane?
The InChIKey is VUZRNGMGDTXQJH-GNJDFTAOSA-N. The full InChI is InChI=1S/C20H26ClN3O6S.2C16H18ClN3O5S2.2C15H17ClN4O4S.3CH4.2H2S/c1-28-7-8-29-9-10-30-14-19(25)23-16-5-6-24(13-16)31(26,27)18-4-2-3-15-11-22-12-17(21)20(15)18;2*1-26(22,23)10-15(21)19-12-5-6-20(9-12)27(24,25)14-4-2-3-11-7-18-8-13(17)16(11)14;2*16-12-7-18-6-10-2-1-3-13(15(10)12)25(22,23)20-5-4-11(8-20)19-14(21)9-24-17;;;;;/h2-4,11-12,16H,5-10,13-14H2,1H3,(H,23,25);2*2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21);2*1-3,6-7,11H,4-5,8-9,17H2,(H,19,21);3*1H4;2*1H2/t16-;2*12-;2*11-;;;;;/m11010...../s1.
What are the key properties of 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane?
2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane has a molecular weight of 2221.79 g/mol, XLogP of 6.52, 31 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-aminooxy-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methylsulfonylacetamide;methane;sulfane is sourced from PubChem (CID 161407237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).