N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane

C99H134Cl5N17O23S7 — CID 161331146

IUPACN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane
SMILESC.C.C.CN(C)CCOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CCOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(COC1CCOCC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(COC1CCOCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1)C1COCCO1.S.S
InChIInChI=1S/2C20H24ClN3O5S.2C19H25ClN4O4S.C18H20ClN3O5S.3CH4.2H2S/c2*21-17-11-22-10-14-2-1-3-18(20(14)17)30(26,27)24-7-4-15(12-24)23-19(25)13-29-16-5-8-28-9-6-16;2*1-23(2)8-9-28-13-18(25)22-15-6-7-24(12-15)29(26,27)17-5-3-4-14-10-21-11-16(20)19(14)17;19-14-9-20-8-12-2-1-3-16(17(12)14)28(24,25)22-5-4-13(10-22)21-18(23)15-11-26-6-7-27-15;;;;;/h2*1-3,10-11,15-16H,4-9,12-13H2,(H,23,25);2*3-5,10-11,15H,6-9,12-13H2,1-2H3,(H,22,25);1-3,8-9,13,15H,4-7,10-11H2,(H,21,23);3*1H4;2*1H2/t4*15-;13-,15?;;;;;/m10101...../s1
InChIKeyVLKXMFPUZFPBNF-RZUASYSHSA-N
MW2331.99 g/mol
LogP9.93
Rot. Bonds32

About N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane

N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane (PubChem CID 161331146) has the molecular formula C99H134Cl5N17O23S7 and a molecular weight of 2331.99 g/mol. Its IUPAC name is N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane.

Molecular Properties

Compound NameN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane
PubChem CID161331146
Molecular FormulaC99H134Cl5N17O23S7
Molecular Weight2331.99 g/mol
Exact Mass2327.63
IUPAC NameN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane
SMILESC.C.C.CN(C)CCOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CCOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(COC1CCOCC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(COC1CCOCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1)C1COCCO1.S.S
InChIInChI=1S/2C20H24ClN3O5S.2C19H25ClN4O4S.C18H20ClN3O5S.3CH4.2H2S/c2*21-17-11-22-10-14-2-1-3-18(20(14)17)30(26,27)24-7-4-15(12-24)23-19(25)13-29-16-5-8-28-9-6-16;2*1-23(2)8-9-28-13-18(25)22-15-6-7-24(12-15)29(26,27)17-5-3-4-14-10-21-11-16(20)19(14)17;19-14-9-20-8-12-2-1-3-16(17(12)14)28(24,25)22-5-4-13(10-22)21-18(23)15-11-26-6-7-27-15;;;;;/h2*1-3,10-11,15-16H,4-9,12-13H2,(H,23,25);2*3-5,10-11,15H,6-9,12-13H2,1-2H3,(H,22,25);1-3,8-9,13,15H,4-7,10-11H2,(H,21,23);3*1H4;2*1H2/t4*15-;13-,15?;;;;;/m10101...../s1
InChIKeyVLKXMFPUZFPBNF-RZUASYSHSA-N
XLogP9.93
TPSA477.17 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002331.99
LogP ≤ 59.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;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]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane?
The IUPAC name of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane (CID 161331146) is N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane.
What is the SMILES notation for N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane?
The canonical SMILES for N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane is C.C.C.CN(C)CCOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CCOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(COC1CCOCC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(COC1CCOCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1)C1COCCO1.S.S.
What is the InChIKey of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane?
The InChIKey is VLKXMFPUZFPBNF-RZUASYSHSA-N. The full InChI is InChI=1S/2C20H24ClN3O5S.2C19H25ClN4O4S.C18H20ClN3O5S.3CH4.2H2S/c2*21-17-11-22-10-14-2-1-3-18(20(14)17)30(26,27)24-7-4-15(12-24)23-19(25)13-29-16-5-8-28-9-6-16;2*1-23(2)8-9-28-13-18(25)22-15-6-7-24(12-15)29(26,27)17-5-3-4-14-10-21-11-16(20)19(14)17;19-14-9-20-8-12-2-1-3-16(17(12)14)28(24,25)22-5-4-13(10-22)21-18(23)15-11-26-6-7-27-15;;;;;/h2*1-3,10-11,15-16H,4-9,12-13H2,(H,23,25);2*3-5,10-11,15H,6-9,12-13H2,1-2H3,(H,22,25);1-3,8-9,13,15H,4-7,10-11H2,(H,21,23);3*1H4;2*1H2/t4*15-;13-,15?;;;;;/m10101...../s1.
What are the key properties of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane?
N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane has a molecular weight of 2331.99 g/mol, XLogP of 9.93, 32 rotatable bonds, 5 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]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethoxy]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(oxan-4-yloxy)acetamide;methane;sulfane is sourced from PubChem (CID 161331146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).