bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C111H179F9N8O24S13+4 — CID 160815935

IUPACbis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(CC(=O)OC(C)(C)C)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCC[S+](CCCC)CC(=O)c1ccccc1.CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H33NO6S2.C18H23OS.C16H25OS.2C14H24N2O4S2.2C10H19OS.C9H12F9N3O6S3/c1-5-6-7-8-9-10-15-28(23,24)21-29(25,26)18-13-11-17(12-14-18)16-19(22)27-20(2,3)4;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;2*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/h11-14,21H,5-10,15-16H2,1-4H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;7-11H,3-6,12-14H2,1-2H3;2*8-11,16H,2-7,12,15H2,1H3;2*4-8H2,1-3H3;19H,2-5H2,1H3/q;2*+1;;;2*+1;
InChIKeySEXCBNCWHUJJJO-UHFFFAOYSA-N
MW2597.54 g/mol
LogP21.07
Rot. Bonds57

About bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 160815935) has the molecular formula C111H179F9N8O24S13+4 and a molecular weight of 2597.54 g/mol. Its IUPAC name is bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Namebis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID160815935
Molecular FormulaC111H179F9N8O24S13+4
Molecular Weight2597.54 g/mol
Exact Mass2594.92
IUPAC Namebis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(CC(=O)OC(C)(C)C)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCC[S+](CCCC)CC(=O)c1ccccc1.CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H33NO6S2.C18H23OS.C16H25OS.2C14H24N2O4S2.2C10H19OS.C9H12F9N3O6S3/c1-5-6-7-8-9-10-15-28(23,24)21-29(25,26)18-13-11-17(12-14-18)16-19(22)27-20(2,3)4;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;2*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/h11-14,21H,5-10,15-16H2,1-4H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;7-11H,3-6,12-14H2,1-2H3;2*8-11,16H,2-7,12,15H2,1H3;2*4-8H2,1-3H3;19H,2-5H2,1H3/q;2*+1;;;2*+1;
InChIKeySEXCBNCWHUJJJO-UHFFFAOYSA-N
XLogP21.07
TPSA500.64 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds57
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002597.54
LogP ≤ 521.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 160815935) is bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(CC(=O)OC(C)(C)C)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCC[S+](CCCC)CC(=O)c1ccccc1.CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is SEXCBNCWHUJJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO6S2.C18H23OS.C16H25OS.2C14H24N2O4S2.2C10H19OS.C9H12F9N3O6S3/c1-5-6-7-8-9-10-15-28(23,24)21-29(25,26)18-13-11-17(12-14-18)16-19(22)27-20(2,3)4;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;2*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/h11-14,21H,5-10,15-16H2,1-4H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;7-11H,3-6,12-14H2,1-2H3;2*8-11,16H,2-7,12,15H2,1H3;2*4-8H2,1-3H3;19H,2-5H2,1H3/q;2*+1;;;2*+1;.
What are the key properties of bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 2597.54 g/mol, XLogP of 21.07, 57 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-N-octylsulfonylbenzenesulfonamide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-[4-(octylsulfonylsulfamoyl)phenyl]acetate;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)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 160815935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).