4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide

C138H202F3N12O18S11+5 — CID 157177475

About 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide

4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide (PubChem CID 157177475) has the molecular formula C138H202F3N12O18S11+5 and a molecular weight of 2726.93 g/mol. Its IUPAC name is 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide
• PubChem CID: 157177475
• Molecular Formula: C138H202F3N12O18S11+5
• Molecular Weight: 2726.93 g/mol
• Exact Mass: 2724.21
• IUPAC Name: 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide
• SMILES: CC(C)(C)C(=O)C[S+]1CCCC1.CCCCCCCCC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1cc(C(C)C)c(N)c(C(C)C)c1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(NS(=O)(=O)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C19H32N2O6S2.C18H30N2O3S.C18H23OS.C14H24N2O4S2.3C13H16NS.C13H21N.C10H19OS.C7H5F3N2O3S/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;1-4-5-6-7-8-9-10-18(21)19-24(22,23)17-13-11-16(12-14-17)15-20(2)3;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14;3*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-8(2)11-6-10(5)7-12(9(3)4)13(11)14;1-10(2,3)9(11)8-12-6-4-5-7-12;8-7(9,10)16(14,15)12-6(13)5-2-1-3-11-4-5/h11-14,21H,5-10,15H2,1-4H3,(H,20,22);11-14H,4-10,15H2,1-3H3,(H,19,21);4-5,8-11H,2-3,6-7,12-14H2,1H3;8-11,16H,2-7,12,15H2,1H3;3*2-3,6-7,10H,4-5,8-9H2,1H3;6-9H,14H2,1-5H3;4-8H2,1-3H3;1-4H,(H,12,13)/q;;+1;;3*+1;;+1
• InChIKey: AOEILABVXBPNDB-UHFFFAOYSA-N
• XLogP: 29.68
• TPSA: 434.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 46
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2726.93
LogP ≤ 5	29.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide?

The IUPAC name of 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide (CID 157177475) is 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide?

The canonical SMILES for 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide is CC(C)(C)C(=O)C[S+]1CCCC1.CCCCCCCCC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1cc(C(C)C)c(N)c(C(C)C)c1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(NS(=O)(=O)C(F)(F)F)c1cccnc1.

What is the InChIKey of 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide?

The InChIKey is AOEILABVXBPNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O6S2.C18H30N2O3S.C18H23OS.C14H24N2O4S2.3C13H16NS.C13H21N.C10H19OS.C7H5F3N2O3S/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;1-4-5-6-7-8-9-10-18(21)19-24(22,23)17-13-11-16(12-14-17)15-20(2)3;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14;3*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-8(2)11-6-10(5)7-12(9(3)4)13(11)14;1-10(2,3)9(11)8-12-6-4-5-7-12;8-7(9,10)16(14,15)12-6(13)5-2-1-3-11-4-5/h11-14,21H,5-10,15H2,1-4H3,(H,20,22);11-14H,4-10,15H2,1-3H3,(H,19,21);4-5,8-11H,2-3,6-7,12-14H2,1H3;8-11,16H,2-7,12,15H2,1H3;3*2-3,6-7,10H,4-5,8-9H2,1H3;6-9H,14H2,1-5H3;4-8H2,1-3H3;1-4H,(H,12,13)/q;;+1;;3*+1;;+1;.

What are the key properties of 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide?

4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide has a molecular weight of 2726.93 g/mol, XLogP of 29.68, 46 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl N-[4-(octylsulfonylsulfamoyl)phenyl]carbamate;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;4-methyl-2,6-di(propan-2-yl)aniline;tris(1-methyl-3-(thiolan-1-ium-1-yl)indole);N-(trifluoromethylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 157177475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).