2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane

C98H126Cl6N22O20S9 — CID 159398165

IUPAC2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane
SMILESC.C.CN(C)CC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S
InChIInChI=1S/2C17H21ClN4O3S.2C16H18ClN3O4S.2C15H17ClN4O3S.2CH4.3H2S/c2*1-21(2)11-16(23)20-13-6-7-22(10-13)26(24,25)15-5-3-4-12-8-19-9-14(18)17(12)15;2*1-24-10-15(21)19-12-5-6-20(9-12)25(22,23)14-4-2-3-11-7-18-8-13(17)16(11)14;2*16-12-8-18-7-10-2-1-3-13(15(10)12)24(22,23)20-5-4-11(9-20)19-14(21)6-17;;;;;/h2*3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,20,23);2*2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21);2*1-3,7-8,11H,4-6,9,17H2,(H,19,21);2*1H4;3*1H2/t2*13-;2*12-;2*11-;;;;;/m101010...../s1
InChIKeyLMZOPMCOLTYSLN-ZPDKFEMNSA-N
MW2433.54 g/mol
LogP8.55
Rot. Bonds28

About 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane

2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane (PubChem CID 159398165) has the molecular formula C98H126Cl6N22O20S9 and a molecular weight of 2433.54 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane
PubChem CID159398165
Molecular FormulaC98H126Cl6N22O20S9
Molecular Weight2433.54 g/mol
Exact Mass2428.51
IUPAC Name2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane
SMILESC.C.CN(C)CC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S
InChIInChI=1S/2C17H21ClN4O3S.2C16H18ClN3O4S.2C15H17ClN4O3S.2CH4.3H2S/c2*1-21(2)11-16(23)20-13-6-7-22(10-13)26(24,25)15-5-3-4-12-8-19-9-14(18)17(12)15;2*1-24-10-15(21)19-12-5-6-20(9-12)25(22,23)14-4-2-3-11-7-18-8-13(17)16(11)14;2*16-12-8-18-7-10-2-1-3-13(15(10)12)24(22,23)20-5-4-11(9-20)19-14(21)6-17;;;;;/h2*3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,20,23);2*2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21);2*1-3,7-8,11H,4-6,9,17H2,(H,19,21);2*1H4;3*1H2/t2*13-;2*12-;2*11-;;;;;/m101010...../s1
InChIKeyLMZOPMCOLTYSLN-ZPDKFEMNSA-N
XLogP8.55
TPSA553.20 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002433.54
LogP ≤ 58.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Analyze 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane?
The IUPAC name of 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane (CID 159398165) is 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane.
What is the SMILES notation for 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane?
The canonical SMILES for 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane is C.C.CN(C)CC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.NCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S.
What is the InChIKey of 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane?
The InChIKey is LMZOPMCOLTYSLN-ZPDKFEMNSA-N. The full InChI is InChI=1S/2C17H21ClN4O3S.2C16H18ClN3O4S.2C15H17ClN4O3S.2CH4.3H2S/c2*1-21(2)11-16(23)20-13-6-7-22(10-13)26(24,25)15-5-3-4-12-8-19-9-14(18)17(12)15;2*1-24-10-15(21)19-12-5-6-20(9-12)25(22,23)14-4-2-3-11-7-18-8-13(17)16(11)14;2*16-12-8-18-7-10-2-1-3-13(15(10)12)24(22,23)20-5-4-11(9-20)19-14(21)6-17;;;;;/h2*3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,20,23);2*2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21);2*1-3,7-8,11H,4-6,9,17H2,(H,19,21);2*1H4;3*1H2/t2*13-;2*12-;2*11-;;;;;/m101010...../s1.
What are the key properties of 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane?
2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane has a molecular weight of 2433.54 g/mol, XLogP of 8.55, 28 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-amino-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane is sourced from PubChem (CID 159398165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).