N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane

C99H135Cl5N24O17S7 — CID 161096734

IUPACN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane
SMILESC.C.C.N#CCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCN(CCO)CC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCN(CCO)CC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCNCC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCNCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S
InChIInChI=1S/2C21H28ClN5O4S.2C19H24ClN5O3S.C16H15ClN4O3S.3CH4.2H2S/c2*22-18-13-23-12-16-2-1-3-19(21(16)18)32(30,31)27-5-4-17(14-27)24-20(29)15-26-8-6-25(7-9-26)10-11-28;2*20-16-11-22-10-14-2-1-3-17(19(14)16)29(27,28)25-7-4-15(12-25)23-18(26)13-24-8-5-21-6-9-24;17-13-9-19-8-11-2-1-3-14(16(11)13)25(23,24)21-7-5-12(10-21)20-15(22)4-6-18;;;;;/h2*1-3,12-13,17,28H,4-11,14-15H2,(H,24,29);2*1-3,10-11,15,21H,4-9,12-13H2,(H,23,26);1-3,8-9,12H,4-5,7,10H2,(H,20,22);3*1H4;2*1H2/t2*17-;2*15-;12-;;;;;/m10101...../s1
InChIKeyUHWYFVOBYHIHJY-VDEBCMISSA-N
MW2335.05 g/mol
LogP5.91
Rot. Bonds28

About N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane

N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane (PubChem CID 161096734) has the molecular formula C99H135Cl5N24O17S7 and a molecular weight of 2335.05 g/mol. Its IUPAC name is N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane.

Molecular Properties

Compound NameN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane
PubChem CID161096734
Molecular FormulaC99H135Cl5N24O17S7
Molecular Weight2335.05 g/mol
Exact Mass2330.69
IUPAC NameN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane
SMILESC.C.C.N#CCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCN(CCO)CC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCN(CCO)CC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCNCC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCNCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S
InChIInChI=1S/2C21H28ClN5O4S.2C19H24ClN5O3S.C16H15ClN4O3S.3CH4.2H2S/c2*22-18-13-23-12-16-2-1-3-19(21(16)18)32(30,31)27-5-4-17(14-27)24-20(29)15-26-8-6-25(7-9-26)10-11-28;2*20-16-11-22-10-14-2-1-3-17(19(14)16)29(27,28)25-7-4-15(12-25)23-18(26)13-24-8-5-21-6-9-24;17-13-9-19-8-11-2-1-3-14(16(11)13)25(23,24)21-7-5-12(10-21)20-15(22)4-6-18;;;;;/h2*1-3,12-13,17,28H,4-11,14-15H2,(H,24,29);2*1-3,10-11,15,21H,4-9,12-13H2,(H,23,26);1-3,8-9,12H,4-5,7,10H2,(H,20,22);3*1H4;2*1H2/t2*17-;2*15-;12-;;;;;/m10101...../s1
InChIKeyUHWYFVOBYHIHJY-VDEBCMISSA-N
XLogP5.91
TPSA504.60 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002335.05
LogP ≤ 55.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;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 N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane?
The IUPAC name of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane (CID 161096734) is N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane.
What is the SMILES notation for N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane?
The canonical SMILES for N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane is C.C.C.N#CCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCN(CCO)CC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCN(CCO)CC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCNCC1)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCNCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.
What is the InChIKey of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane?
The InChIKey is UHWYFVOBYHIHJY-VDEBCMISSA-N. The full InChI is InChI=1S/2C21H28ClN5O4S.2C19H24ClN5O3S.C16H15ClN4O3S.3CH4.2H2S/c2*22-18-13-23-12-16-2-1-3-19(21(16)18)32(30,31)27-5-4-17(14-27)24-20(29)15-26-8-6-25(7-9-26)10-11-28;2*20-16-11-22-10-14-2-1-3-17(19(14)16)29(27,28)25-7-4-15(12-25)23-18(26)13-24-8-5-21-6-9-24;17-13-9-19-8-11-2-1-3-14(16(11)13)25(23,24)21-7-5-12(10-21)20-15(22)4-6-18;;;;;/h2*1-3,12-13,17,28H,4-11,14-15H2,(H,24,29);2*1-3,10-11,15,21H,4-9,12-13H2,(H,23,26);1-3,8-9,12H,4-5,7,10H2,(H,20,22);3*1H4;2*1H2/t2*17-;2*15-;12-;;;;;/m10101...../s1.
What are the key properties of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane?
N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane has a molecular weight of 2335.05 g/mol, XLogP of 5.91, 28 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-cyanoacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-piperazin-1-ylacetamide;methane;sulfane is sourced from PubChem (CID 161096734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).