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

C76H103Cl4N13O20S6 — CID 160539391

IUPAC3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane
SMILESC.C.CC(=O)NCCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCOCCOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S
InChIInChI=1S/C20H26ClN3O6S.C18H21ClN4O4S.2C18H22ClN3O5S.2CH4.2H2S/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;1-12(24)21-7-5-17(25)22-14-6-8-23(11-14)28(26,27)16-4-2-3-13-9-20-10-15(19)18(13)16;2*1-26-7-8-27-12-17(23)21-14-5-6-22(11-14)28(24,25)16-4-2-3-13-9-20-10-15(19)18(13)16;;;;/h2-4,11-12,16H,5-10,13-14H2,1H3,(H,23,25);2-4,9-10,14H,5-8,11H2,1H3,(H,21,24)(H,22,25);2*2-4,9-10,14H,5-8,11-12H2,1H3,(H,21,23);2*1H4;2*1H2/t16-;3*14-;;;;/m0110..../s1
InChIKeyQWOSVMANKQYOTL-SDRVLOBTSA-N
MW1852.94 g/mol
LogP7.10
Rot. Bonds33

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

3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane (PubChem CID 160539391) has the molecular formula C76H103Cl4N13O20S6 and a molecular weight of 1852.94 g/mol. Its IUPAC name is 3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane.

Molecular Properties

Compound Name3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane
PubChem CID160539391
Molecular FormulaC76H103Cl4N13O20S6
Molecular Weight1852.94 g/mol
Exact Mass1849.45
IUPAC Name3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane
SMILESC.C.CC(=O)NCCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCOCCOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S
InChIInChI=1S/C20H26ClN3O6S.C18H21ClN4O4S.2C18H22ClN3O5S.2CH4.2H2S/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;1-12(24)21-7-5-17(25)22-14-6-8-23(11-14)28(26,27)16-4-2-3-13-9-20-10-15(19)18(13)16;2*1-26-7-8-27-12-17(23)21-14-5-6-22(11-14)28(24,25)16-4-2-3-13-9-20-10-15(19)18(13)16;;;;/h2-4,11-12,16H,5-10,13-14H2,1H3,(H,23,25);2-4,9-10,14H,5-8,11H2,1H3,(H,21,24)(H,22,25);2*2-4,9-10,14H,5-8,11-12H2,1H3,(H,21,23);2*1H4;2*1H2/t16-;3*14-;;;;/m0110..../s1
InChIKeyQWOSVMANKQYOTL-SDRVLOBTSA-N
XLogP7.10
TPSA411.19 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001852.94
LogP ≤ 57.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;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 3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane?
The IUPAC name of 3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane (CID 160539391) is 3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane.
What is the SMILES notation for 3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane?
The canonical SMILES for 3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane is C.C.CC(=O)NCCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCOCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCCOCCOCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.
What is the InChIKey of 3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane?
The InChIKey is QWOSVMANKQYOTL-SDRVLOBTSA-N. The full InChI is InChI=1S/C20H26ClN3O6S.C18H21ClN4O4S.2C18H22ClN3O5S.2CH4.2H2S/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;1-12(24)21-7-5-17(25)22-14-6-8-23(11-14)28(26,27)16-4-2-3-13-9-20-10-15(19)18(13)16;2*1-26-7-8-27-12-17(23)21-14-5-6-22(11-14)28(24,25)16-4-2-3-13-9-20-10-15(19)18(13)16;;;;/h2-4,11-12,16H,5-10,13-14H2,1H3,(H,23,25);2-4,9-10,14H,5-8,11H2,1H3,(H,21,24)(H,22,25);2*2-4,9-10,14H,5-8,11-12H2,1H3,(H,21,23);2*1H4;2*1H2/t16-;3*14-;;;;/m0110..../s1.
What are the key properties of 3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane?
3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane has a molecular weight of 1852.94 g/mol, XLogP of 7.10, 33 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]propanamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(2-methoxyethoxy)acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide;methane;sulfane is sourced from PubChem (CID 160539391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).