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

C104H136ClF5N20O22S9 — CID 157074592

IUPAC2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane
SMILESC.C.C.CN(C)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N(C)[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N(C)[C@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.O=C(CN1CCC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S
InChIInChI=1S/C18H21ClN4O3S.C17H21FN4O3S.2C17H20FN3O4S.2C16H18FN3O4S.3CH4.3H2S/c19-15-10-20-9-13-3-1-4-16(18(13)15)27(25,26)23-8-5-14(11-23)21-17(24)12-22-6-2-7-22;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*1-20(16(22)11-25-2)13-6-7-21(10-13)26(23,24)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;;;;;;/h1,3-4,9-10,14H,2,5-8,11-12H2,(H,21,24);3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,20,23);2*3-5,8-9,13H,6-7,10-11H2,1-2H3;2*2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21);3*1H4;3*1H2/t14-;3*13-;2*12-;;;;;;/m101010....../s1
InChIKeyACVBSLHUPRBNBF-WENHWPAUSA-N
MW2437.40 g/mol
LogP8.82
Rot. Bonds30

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

2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane (PubChem CID 157074592) has the molecular formula C104H136ClF5N20O22S9 and a molecular weight of 2437.40 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane.

Molecular Properties

Compound Name2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane
PubChem CID157074592
Molecular FormulaC104H136ClF5N20O22S9
Molecular Weight2437.40 g/mol
Exact Mass2434.72
IUPAC Name2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane
SMILESC.C.C.CN(C)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N(C)[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N(C)[C@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.O=C(CN1CCC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S
InChIInChI=1S/C18H21ClN4O3S.C17H21FN4O3S.2C17H20FN3O4S.2C16H18FN3O4S.3CH4.3H2S/c19-15-10-20-9-13-3-1-4-16(18(13)15)27(25,26)23-8-5-14(11-23)21-17(24)12-22-6-2-7-22;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*1-20(16(22)11-25-2)13-6-7-21(10-13)26(23,24)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;;;;;;/h1,3-4,9-10,14H,2,5-8,11-12H2,(H,21,24);3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,20,23);2*3-5,8-9,13H,6-7,10-11H2,1-2H3;2*2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21);3*1H4;3*1H2/t14-;3*13-;2*12-;;;;;;/m101010....../s1
InChIKeyACVBSLHUPRBNBF-WENHWPAUSA-N
XLogP8.82
TPSA502.04 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002437.40
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane?
The IUPAC name of 2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane (CID 157074592) is 2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane.
What is the SMILES notation for 2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane?
The canonical SMILES for 2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane is C.C.C.CN(C)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N(C)[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N(C)[C@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.COCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.O=C(CN1CCC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S.
What is the InChIKey of 2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane?
The InChIKey is ACVBSLHUPRBNBF-WENHWPAUSA-N. The full InChI is InChI=1S/C18H21ClN4O3S.C17H21FN4O3S.2C17H20FN3O4S.2C16H18FN3O4S.3CH4.3H2S/c19-15-10-20-9-13-3-1-4-16(18(13)15)27(25,26)23-8-5-14(11-23)21-17(24)12-22-6-2-7-22;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*1-20(16(22)11-25-2)13-6-7-21(10-13)26(23,24)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;;;;;;/h1,3-4,9-10,14H,2,5-8,11-12H2,(H,21,24);3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,20,23);2*3-5,8-9,13H,6-7,10-11H2,1-2H3;2*2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,21);3*1H4;3*1H2/t14-;3*13-;2*12-;;;;;;/m101010....../s1.
What are the key properties of 2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane?
2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane has a molecular weight of 2437.40 g/mol, XLogP of 8.82, 30 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-(dimethylamino)-N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxyacetamide;N-[(3R)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-fluoroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;methane;sulfane is sourced from PubChem (CID 157074592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).