N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane

C111H151Cl6N21O19S11 — CID 158791662

IUPACN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane
SMILESC.C.C.CN(C)CCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CSCCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CSCCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CCN1CCCCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S
InChIInChI=1S/C21H27ClN4O3S.2C18H23ClN4O3S.C17H20ClN3O4S.2C17H20ClN3O3S2.3CH4.3H2S/c22-18-14-23-13-16-5-4-6-19(21(16)18)30(28,29)26-12-7-17(15-26)24-20(27)8-11-25-9-2-1-3-10-25;2*1-22(2)8-7-17(24)21-14-6-9-23(12-14)27(25,26)16-5-3-4-13-10-20-11-15(19)18(13)16;3*1-25-8-6-16(22)20-13-5-7-21(11-13)26(23,24)15-4-2-3-12-9-19-10-14(18)17(12)15;;;;;;/h4-6,13-14,17H,1-3,7-12,15H2,(H,24,27);2*3-5,10-11,14H,6-9,12H2,1-2H3,(H,21,24);3*2-4,9-10,13H,5-8,11H2,1H3,(H,20,22);3*1H4;3*1H2/t17-;2*14-;3*13-;;;;;;/m010110....../s1
InChIKeyISIUZUMFYLNIIO-MWLPKCBMSA-N
MW2649.01 g/mol
LogP15.17
Rot. Bonds36

About N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane

N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane (PubChem CID 158791662) has the molecular formula C111H151Cl6N21O19S11 and a molecular weight of 2649.01 g/mol. Its IUPAC name is N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane.

Molecular Properties

Compound NameN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane
PubChem CID158791662
Molecular FormulaC111H151Cl6N21O19S11
Molecular Weight2649.01 g/mol
Exact Mass2643.66
IUPAC NameN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane
SMILESC.C.C.CN(C)CCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CSCCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CSCCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CCN1CCCCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S
InChIInChI=1S/C21H27ClN4O3S.2C18H23ClN4O3S.C17H20ClN3O4S.2C17H20ClN3O3S2.3CH4.3H2S/c22-18-14-23-13-16-5-4-6-19(21(16)18)30(28,29)26-12-7-17(15-26)24-20(27)8-11-25-9-2-1-3-10-25;2*1-22(2)8-7-17(24)21-14-6-9-23(12-14)27(25,26)16-5-3-4-13-10-20-11-15(19)18(13)16;3*1-25-8-6-16(22)20-13-5-7-21(11-13)26(23,24)15-4-2-3-12-9-19-10-14(18)17(12)15;;;;;;/h4-6,13-14,17H,1-3,7-12,15H2,(H,24,27);2*3-5,10-11,14H,6-9,12H2,1-2H3,(H,21,24);3*2-4,9-10,13H,5-8,11H2,1H3,(H,20,22);3*1H4;3*1H2/t17-;2*14-;3*13-;;;;;;/m010110....../s1
InChIKeyISIUZUMFYLNIIO-MWLPKCBMSA-N
XLogP15.17
TPSA495.17 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002649.01
LogP ≤ 515.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane?
The IUPAC name of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane (CID 158791662) is N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane.
What is the SMILES notation for N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane?
The canonical SMILES for N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane is C.C.C.CN(C)CCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CSCCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CSCCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CCN1CCCCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S.
What is the InChIKey of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane?
The InChIKey is ISIUZUMFYLNIIO-MWLPKCBMSA-N. The full InChI is InChI=1S/C21H27ClN4O3S.2C18H23ClN4O3S.C17H20ClN3O4S.2C17H20ClN3O3S2.3CH4.3H2S/c22-18-14-23-13-16-5-4-6-19(21(16)18)30(28,29)26-12-7-17(15-26)24-20(27)8-11-25-9-2-1-3-10-25;2*1-22(2)8-7-17(24)21-14-6-9-23(12-14)27(25,26)16-5-3-4-13-10-20-11-15(19)18(13)16;3*1-25-8-6-16(22)20-13-5-7-21(11-13)26(23,24)15-4-2-3-12-9-19-10-14(18)17(12)15;;;;;;/h4-6,13-14,17H,1-3,7-12,15H2,(H,24,27);2*3-5,10-11,14H,6-9,12H2,1-2H3,(H,21,24);3*2-4,9-10,13H,5-8,11H2,1H3,(H,20,22);3*1H4;3*1H2/t17-;2*14-;3*13-;;;;;;/m010110....../s1.
What are the key properties of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane?
N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane has a molecular weight of 2649.01 g/mol, XLogP of 15.17, 36 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-(dimethylamino)propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methoxypropanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropanamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-piperidin-1-ylpropanamide;methane;sulfane is sourced from PubChem (CID 158791662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).