N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)

C122H136F24N8O21S13+4 — CID 157444724

IUPACN-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)
SMILESCCS(=O)(=O)NS(=O)(=O)CN1CCCCC1.CN(C)CS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])c1cccnc1.O=S(=O)(CCC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C16H20F9NO4S2.2C12H15OS.C8H18N2O4S2.C7H9F9N2O4S2.C7H10F6N2O5S2.C6H5NO2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)26-31(27,28)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-2-15(11,12)9-16(13,14)8-10-6-4-3-5-7-10;1-18(2)3-23(19,20)17-24(21,22)7(15,16)5(10,11)4(8,9)6(12,13)14;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;8-6(9)5-2-1-3-7-4-5/h3*1-15H;9-11,26H,1-8H2;2*1-3,6-7H,4-5,8-10H2;9H,2-8H2,1H3;17H,3H2,1-2H3;14H,1-4H2,(H,18,19,20);1-4H,(H,8,9)/q3*+1;;2*+1;;;;/p-1
InChIKeyBSBYDGXFIGYONW-UHFFFAOYSA-M
MW2923.29 g/mol
LogP23.43
Rot. Bonds41

About N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)

N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium) (PubChem CID 157444724) has the molecular formula C122H136F24N8O21S13+4 and a molecular weight of 2923.29 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium).

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)
PubChem CID157444724
Molecular FormulaC122H136F24N8O21S13+4
Molecular Weight2923.29 g/mol
Exact Mass2920.58
IUPAC NameN-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)
SMILESCCS(=O)(=O)NS(=O)(=O)CN1CCCCC1.CN(C)CS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])c1cccnc1.O=S(=O)(CCC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C16H20F9NO4S2.2C12H15OS.C8H18N2O4S2.C7H9F9N2O4S2.C7H10F6N2O5S2.C6H5NO2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)26-31(27,28)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-2-15(11,12)9-16(13,14)8-10-6-4-3-5-7-10;1-18(2)3-23(19,20)17-24(21,22)7(15,16)5(10,11)4(8,9)6(12,13)14;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;8-6(9)5-2-1-3-7-4-5/h3*1-15H;9-11,26H,1-8H2;2*1-3,6-7H,4-5,8-10H2;9H,2-8H2,1H3;17H,3H2,1-2H3;14H,1-4H2,(H,18,19,20);1-4H,(H,8,9)/q3*+1;;2*+1;;;;/p-1
InChIKeyBSBYDGXFIGYONW-UHFFFAOYSA-M
XLogP23.43
TPSA438.35 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002923.29
LogP ≤ 523.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium) with MolForge

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Related Compounds

(4-Butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)
CID 159641173
1,1,2,2,3,3-Hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;triphenylsulfanium
CID 160361001
Bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;triphenylsulfanium
CID 160431869
1,1,2,2,3,3-Hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium)
CID 161203223
Ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium)
CID 161216983
1,1,2,2,3,3-Hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)
CID 162021863
Bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);piperidine-4-carboxylate;bis(pyridine-3-carboxylate);pyrimidine-5-carboxylate;bis(triphenylsulfanium)
CID 162133792
1,1,2,2,3,3-Hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate
CID 165076196

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)?
The IUPAC name of N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium) (CID 157444724) is N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium).
What is the SMILES notation for N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)?
The canonical SMILES for N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium) is CCS(=O)(=O)NS(=O)(=O)CN1CCCCC1.CN(C)CS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])c1cccnc1.O=S(=O)(CCC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)?
The InChIKey is BSBYDGXFIGYONW-UHFFFAOYSA-M. The full InChI is InChI=1S/3C18H15S.C16H20F9NO4S2.2C12H15OS.C8H18N2O4S2.C7H9F9N2O4S2.C7H10F6N2O5S2.C6H5NO2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)26-31(27,28)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-2-15(11,12)9-16(13,14)8-10-6-4-3-5-7-10;1-18(2)3-23(19,20)17-24(21,22)7(15,16)5(10,11)4(8,9)6(12,13)14;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;8-6(9)5-2-1-3-7-4-5/h3*1-15H;9-11,26H,1-8H2;2*1-3,6-7H,4-5,8-10H2;9H,2-8H2,1H3;17H,3H2,1-2H3;14H,1-4H2,(H,18,19,20);1-4H,(H,8,9)/q3*+1;;2*+1;;;;/p-1.
What are the key properties of N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)?
N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium) has a molecular weight of 2923.29 g/mol, XLogP of 23.43, 41 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium) is sourced from PubChem (CID 157444724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).