N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane

C105H140Cl6N20O24S9 — CID 159743783

IUPACN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane
SMILESC.C.C.CN(C)CC(=O)N(C)[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CC(=O)N(C)[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N(C)[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N(C)[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Cl)c23)C1.COCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Cl)c23)C1.S.S.S
InChIInChI=1S/2C18H23ClN4O3S.2C17H20ClN3O4S.2C16H18ClN3O5S.3CH4.3H2S/c2*1-21(2)12-17(24)22(3)14-7-8-23(11-14)27(25,26)16-6-4-5-13-9-20-10-15(19)18(13)16;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*1-25-9-14(21)19-10-5-6-20(8-10)26(23,24)13-4-2-3-11-15(13)12(17)7-18-16(11)22;;;;;;/h2*4-6,9-10,14H,7-8,11-12H2,1-3H3;2*3-5,8-9,13H,6-7,10-11H2,1-2H3;2*2-4,7,10H,5-6,8-9H2,1H3,(H,18,22)(H,19,21);3*1H4;3*1H2/t2*14-;2*13-;2*10-;;;;;;/m101010....../s1
InChIKeyNCUGJWOAMSUSBI-ZIBYOJSNSA-N
MW2567.71 g/mol
LogP10.52
Rot. Bonds30

About N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane

N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane (PubChem CID 159743783) has the molecular formula C105H140Cl6N20O24S9 and a molecular weight of 2567.71 g/mol. Its IUPAC name is N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane.

Molecular Properties

Compound NameN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane
PubChem CID159743783
Molecular FormulaC105H140Cl6N20O24S9
Molecular Weight2567.71 g/mol
Exact Mass2562.60
IUPAC NameN-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane
SMILESC.C.C.CN(C)CC(=O)N(C)[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CC(=O)N(C)[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N(C)[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N(C)[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Cl)c23)C1.COCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Cl)c23)C1.S.S.S
InChIInChI=1S/2C18H23ClN4O3S.2C17H20ClN3O4S.2C16H18ClN3O5S.3CH4.3H2S/c2*1-21(2)12-17(24)22(3)14-7-8-23(11-14)27(25,26)16-6-4-5-13-9-20-10-15(19)18(13)16;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*1-25-9-14(21)19-10-5-6-20(8-10)26(23,24)13-4-2-3-11-15(13)12(17)7-18-16(11)22;;;;;;/h2*4-6,9-10,14H,7-8,11-12H2,1-3H3;2*3-5,8-9,13H,6-7,10-11H2,1-2H3;2*2-4,7,10H,5-6,8-9H2,1H3,(H,18,22)(H,19,21);3*1H4;3*1H2/t2*14-;2*13-;2*10-;;;;;;/m101010....../s1
InChIKeyNCUGJWOAMSUSBI-ZIBYOJSNSA-N
XLogP10.52
TPSA524.40 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002567.71
LogP ≤ 510.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;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-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane?
The IUPAC name of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane (CID 159743783) is N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane.
What is the SMILES notation for N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane?
The canonical SMILES for N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane is C.C.C.CN(C)CC(=O)N(C)[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CC(=O)N(C)[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N(C)[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N(C)[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.COCC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Cl)c23)C1.COCC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Cl)c23)C1.S.S.S.
What is the InChIKey of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane?
The InChIKey is NCUGJWOAMSUSBI-ZIBYOJSNSA-N. The full InChI is InChI=1S/2C18H23ClN4O3S.2C17H20ClN3O4S.2C16H18ClN3O5S.3CH4.3H2S/c2*1-21(2)12-17(24)22(3)14-7-8-23(11-14)27(25,26)16-6-4-5-13-9-20-10-15(19)18(13)16;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*1-25-9-14(21)19-10-5-6-20(8-10)26(23,24)13-4-2-3-11-15(13)12(17)7-18-16(11)22;;;;;;/h2*4-6,9-10,14H,7-8,11-12H2,1-3H3;2*3-5,8-9,13H,6-7,10-11H2,1-2H3;2*2-4,7,10H,5-6,8-9H2,1H3,(H,18,22)(H,19,21);3*1H4;3*1H2/t2*14-;2*13-;2*10-;;;;;;/m101010....../s1.
What are the key properties of N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane?
N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane has a molecular weight of 2567.71 g/mol, XLogP of 10.52, 30 rotatable bonds, 4 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-(dimethylamino)-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-(dimethylamino)-N-methylacetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-methoxy-N-methylacetamide;N-[(3R)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;N-[(3S)-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]pyrrolidin-3-yl]-2-methoxyacetamide;methane;sulfane is sourced from PubChem (CID 159743783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).