2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane

C98H141Cl5N22O19S8 — CID 159675537

IUPAC2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane
SMILESC.C.CN(C)CCN(C)CC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CCN(C)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN(CCO)CCO)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN(CCO)CCO)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S
InChIInChI=1S/2C20H28ClN5O3S.2C19H25ClN4O5S.C18H21ClN4O3S.2CH4.3H2S/c2*1-24(2)9-10-25(3)14-19(27)23-16-7-8-26(13-16)30(28,29)18-6-4-5-15-11-22-12-17(21)20(15)18;2*20-16-11-21-10-14-2-1-3-17(19(14)16)30(28,29)24-5-4-15(12-24)22-18(27)13-23(6-8-25)7-9-26;19-15-10-20-9-13-3-1-4-16(18(13)15)27(25,26)23-8-5-14(11-23)21-17(24)12-22-6-2-7-22;;;;;/h2*4-6,11-12,16H,7-10,13-14H2,1-3H3,(H,23,27);2*1-3,10-11,15,25-26H,4-9,12-13H2,(H,22,27);1,3-4,9-10,14H,2,5-8,11-12H2,(H,21,24);2*1H4;3*1H2/t2*16-;2*15-;14-;;;;;/m10100...../s1
InChIKeyMUNYZXDCOZVVAR-YYYNIMDZSA-N
MW2365.14 g/mol
LogP5.71
Rot. Bonds39

About 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane

2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane (PubChem CID 159675537) has the molecular formula C98H141Cl5N22O19S8 and a molecular weight of 2365.14 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane.

Molecular Properties

Compound Name2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane
PubChem CID159675537
Molecular FormulaC98H141Cl5N22O19S8
Molecular Weight2365.14 g/mol
Exact Mass2360.70
IUPAC Name2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane
SMILESC.C.CN(C)CCN(C)CC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CCN(C)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN(CCO)CCO)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN(CCO)CCO)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S
InChIInChI=1S/2C20H28ClN5O3S.2C19H25ClN4O5S.C18H21ClN4O3S.2CH4.3H2S/c2*1-24(2)9-10-25(3)14-19(27)23-16-7-8-26(13-16)30(28,29)18-6-4-5-15-11-22-12-17(21)20(15)18;2*20-16-11-21-10-14-2-1-3-17(19(14)16)30(28,29)24-5-4-15(12-24)22-18(27)13-23(6-8-25)7-9-26;19-15-10-20-9-13-3-1-4-16(18(13)15)27(25,26)23-8-5-14(11-23)21-17(24)12-22-6-2-7-22;;;;;/h2*4-6,11-12,16H,7-10,13-14H2,1-3H3,(H,23,27);2*1-3,10-11,15,25-26H,4-9,12-13H2,(H,22,27);1,3-4,9-10,14H,2,5-8,11-12H2,(H,21,24);2*1H4;3*1H2/t2*16-;2*15-;14-;;;;;/m10100...../s1
InChIKeyMUNYZXDCOZVVAR-YYYNIMDZSA-N
XLogP5.71
TPSA500.45 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds39
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002365.14
LogP ≤ 55.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane?
The IUPAC name of 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane (CID 159675537) is 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane.
What is the SMILES notation for 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane?
The canonical SMILES for 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane is C.C.CN(C)CCN(C)CC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN(C)CCN(C)CC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN(CCO)CCO)N[C@@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN(CCO)CCO)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.O=C(CN1CCC1)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.S.S.S.
What is the InChIKey of 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane?
The InChIKey is MUNYZXDCOZVVAR-YYYNIMDZSA-N. The full InChI is InChI=1S/2C20H28ClN5O3S.2C19H25ClN4O5S.C18H21ClN4O3S.2CH4.3H2S/c2*1-24(2)9-10-25(3)14-19(27)23-16-7-8-26(13-16)30(28,29)18-6-4-5-15-11-22-12-17(21)20(15)18;2*20-16-11-21-10-14-2-1-3-17(19(14)16)30(28,29)24-5-4-15(12-24)22-18(27)13-23(6-8-25)7-9-26;19-15-10-20-9-13-3-1-4-16(18(13)15)27(25,26)23-8-5-14(11-23)21-17(24)12-22-6-2-7-22;;;;;/h2*4-6,11-12,16H,7-10,13-14H2,1-3H3,(H,23,27);2*1-3,10-11,15,25-26H,4-9,12-13H2,(H,22,27);1,3-4,9-10,14H,2,5-8,11-12H2,(H,21,24);2*1H4;3*1H2/t2*16-;2*15-;14-;;;;;/m10100...../s1.
What are the key properties of 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane?
2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane has a molecular weight of 2365.14 g/mol, XLogP of 5.71, 39 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;2-[bis(2-hydroxyethyl)amino]-N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;N-[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide;methane;sulfane is sourced from PubChem (CID 159675537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).