(4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide

C78H128F9N7O19S10 — CID 160526834

IUPAC(4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)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
InChIInChI=1S/C19H31N2O6S2.C16H25OS.C14H23N2O4S2.2C10H19OS.C9H11F9N3O6S3/c1-5-6-7-8-9-10-15-28(23,24)21-29(25,26)17-13-11-16(12-14-17)20-18(22)27-19(2,3)4;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;2*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,5-10,15H2,1-4H3,(H,20,22);7-11H,3-6,12-14H2,1-2H3;8-11H,2-7,12,15H2,1H3;2*4-8H2,1-3H3;2-5H2,1H3/q-1;+1;-1;2*+1;-1
InChIKeyQVACUTXABUTCDX-UHFFFAOYSA-N
MW1959.56 g/mol
LogP16.86
Rot. Bonds41

About (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide

(4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide (PubChem CID 160526834) has the molecular formula C78H128F9N7O19S10 and a molecular weight of 1959.56 g/mol. Its IUPAC name is (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide.

Molecular Properties

Compound Name(4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide
PubChem CID160526834
Molecular FormulaC78H128F9N7O19S10
Molecular Weight1959.56 g/mol
Exact Mass1957.63
IUPAC Name(4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)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
InChIInChI=1S/C19H31N2O6S2.C16H25OS.C14H23N2O4S2.2C10H19OS.C9H11F9N3O6S3/c1-5-6-7-8-9-10-15-28(23,24)21-29(25,26)17-13-11-16(12-14-17)20-18(22)27-19(2,3)4;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;2*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,5-10,15H2,1-4H3,(H,20,22);7-11H,3-6,12-14H2,1-2H3;8-11H,2-7,12,15H2,1H3;2*4-8H2,1-3H3;2-5H2,1H3/q-1;+1;-1;2*+1;-1
InChIKeyQVACUTXABUTCDX-UHFFFAOYSA-N
XLogP16.86
TPSA403.32 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds41
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001959.56
LogP ≤ 516.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide with MolForge

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Related Compounds

(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
tris(4-amino-N-octylsulfonylbenzenesulfonamide);8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(dibutyl(phenacyl)sulfanium);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);bis(1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide);1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(4-methylphenyl)-3H-pyrrole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158427265
(8-aminonaphthalen-1-yl)sulfonyl-octylsulfonylazanide;(4-aminophenyl)sulfonyl-octylsulfonylazanide;(4-butoxyphenyl)-diphenylsulfanium;4-(dimethylamino)butylsulfonyl-octylsulfonylazanide;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
CID 159594345
(4-aminophenyl)sulfonyl-heptylsulfonylazanide
CID 58108215
4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;N-(4-aminophenyl)sulfonylacetamide;carbon dioxide;N-[4-(dimethylamino)butylsulfonyl]nonanamide;N-[4-(dimethylamino)butylsulfonyl]octane-1-sulfonamide;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis((4-methylphenyl)-diphenylsulfanium);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 161421576
dihexyl(phenacyl)sulfanium
CID 23522392
butyl-phenacyl-phenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);phenacyl(diphenyl)sulfanium
CID 161337535
bis(dibutyl(phenacyl)sulfanium);didodecyl(phenacyl)sulfanium;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);dioctyl(phenacyl)sulfanium;bis(2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one);tetrakis(1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone);tetrakis(pentafluoro-λ5-stibane);tetrakis((2,3,4,5,6-pentafluorophenyl)boranuide);phenyl-[1-(thiolan-1-ium-1-yl)cyclohexyl]methanone;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);tris(trifluoromethanesulfonate);tetrafluoride;heptahexafluorophosphate
CID 159640471
1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 159278620
tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
CID 25030466
decylsulfonyl(trifluoromethylsulfonyl)azanide
CID 59998584
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide?
The IUPAC name of (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide (CID 160526834) is (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide.
What is the SMILES notation for (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide?
The canonical SMILES for (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide is CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)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.
What is the InChIKey of (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide?
The InChIKey is QVACUTXABUTCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N2O6S2.C16H25OS.C14H23N2O4S2.2C10H19OS.C9H11F9N3O6S3/c1-5-6-7-8-9-10-15-28(23,24)21-29(25,26)17-13-11-16(12-14-17)20-18(22)27-19(2,3)4;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;2*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,5-10,15H2,1-4H3,(H,20,22);7-11H,3-6,12-14H2,1-2H3;8-11H,2-7,12,15H2,1H3;2*4-8H2,1-3H3;2-5H2,1H3/q-1;+1;-1;2*+1;-1.
What are the key properties of (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide?
(4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide has a molecular weight of 1959.56 g/mol, XLogP of 16.86, 41 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)sulfonyl-octylsulfonylazanide;dibutyl(phenacyl)sulfanium;bis(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;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonyl-octylsulfonylazanide is sourced from PubChem (CID 160526834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).