(4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C79H122F9N7O16S9 — CID 159598069

About (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

(4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 159598069) has the molecular formula C79H122F9N7O16S9 and a molecular weight of 1885.46 g/mol. Its IUPAC name is (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

• Compound Name: (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
• PubChem CID: 159598069
• Molecular Formula: C79H122F9N7O16S9
• Molecular Weight: 1885.46 g/mol
• Exact Mass: 1883.63
• IUPAC Name: (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
• SMILES: CC(C)(C)C(=O)C[S+]1CCCC1.CCCCCCCCC([O-])=NS(=O)(=O)c1ccc(CN(C)C)cc1.CCCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1.CCCC[S+](CCCC)CC(=O)c1ccccc1.CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=C(C[S+]1CCCC1)c1ccccc1
• InChI: InChI=1S/C18H30N2O3S.C16H25OS.C14H23N2O4S2.C12H15OS.C10H19OS.C9H11F9N3O6S3/c1-4-5-6-7-8-9-10-18(21)19-24(22,23)17-13-11-16(12-14-17)15-20(2)3;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10(2,3)9(11)8-12-6-4-5-7-12;1-20-2-4-21(5-3-20)30(26,27)8(14,15)6(10,11)7(12,13)28(22,23)19-29(24,25)9(16,17)18/h11-14H,4-10,15H2,1-3H3,(H,19,21);7-11H,3-6,12-14H2,1-2H3;8-11H,2-7,12,15H2,1H3;1-3,6-7H,4-5,8-10H2;4-8H2,1-3H3;2-5H2,1H3/q;+1;-1;2*+1;-1/p-1
• InChIKey: MLCLZGZWDMNDSA-UHFFFAOYSA-M
• XLogP: 15.29
• TPSA: 355.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1885.46
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?

The IUPAC name of (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 159598069) is (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

What is the SMILES notation for (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?

The canonical SMILES for (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is CC(C)(C)C(=O)C[S+]1CCCC1.CCCCCCCCC([O-])=NS(=O)(=O)c1ccc(CN(C)C)cc1.CCCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1.CCCC[S+](CCCC)CC(=O)c1ccccc1.CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=C(C[S+]1CCCC1)c1ccccc1.

What is the InChIKey of (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?

The InChIKey is MLCLZGZWDMNDSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30N2O3S.C16H25OS.C14H23N2O4S2.C12H15OS.C10H19OS.C9H11F9N3O6S3/c1-4-5-6-7-8-9-10-18(21)19-24(22,23)17-13-11-16(12-14-17)15-20(2)3;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10(2,3)9(11)8-12-6-4-5-7-12;1-20-2-4-21(5-3-20)30(26,27)8(14,15)6(10,11)7(12,13)28(22,23)19-29(24,25)9(16,17)18/h11-14H,4-10,15H2,1-3H3,(H,19,21);7-11H,3-6,12-14H2,1-2H3;8-11H,2-7,12,15H2,1H3;1-3,6-7H,4-5,8-10H2;4-8H2,1-3H3;2-5H2,1H3/q;+1;-1;2*+1;-1/p-1.

What are the key properties of (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?

(4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 1885.46 g/mol, XLogP of 15.29, 42 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 159598069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).