(4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate

C52H66F3N5O8S5 — CID 165102111

About (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate

(4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate (PubChem CID 165102111) has the molecular formula C52H66F3N5O8S5 and a molecular weight of 1106.46 g/mol. Its IUPAC name is (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate.

Molecular Properties

• Compound Name: (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate
• PubChem CID: 165102111
• Molecular Formula: C52H66F3N5O8S5
• Molecular Weight: 1106.46 g/mol
• Exact Mass: 1105.35
• IUPAC Name: (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate
• SMILES: CCCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)(N=C([O-])c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C18H23OS.C14H23N2O4S2.C13H16NS.C7H5F3N2O3S/c1-2-3-12-19-17-10-11-18(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;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;8-7(9,10)16(14,15)12-6(13)5-2-1-3-11-4-5/h4-5,8-11H,2-3,6-7,12-14H2,1H3;8-11H,2-7,12,15H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-4H,(H,12,13)/q+1;-1;+1;/p-1
• InChIKey: YMTRBQMNQRVTLD-UHFFFAOYSA-M
• XLogP: 10.80
• TPSA: 205.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.46
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate?

The IUPAC name of (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate (CID 165102111) is (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate.

What is the SMILES notation for (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate?

The canonical SMILES for (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate is CCCCCCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)(N=C([O-])c1cccnc1)C(F)(F)F.

What is the InChIKey of (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate?

The InChIKey is YMTRBQMNQRVTLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C14H23N2O4S2.C13H16NS.C7H5F3N2O3S/c1-2-3-12-19-17-10-11-18(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;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;8-7(9,10)16(14,15)12-6(13)5-2-1-3-11-4-5/h4-5,8-11H,2-3,6-7,12-14H2,1H3;8-11H,2-7,12,15H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-4H,(H,12,13)/q+1;-1;+1;/p-1.

What are the key properties of (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate?

(4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate has a molecular weight of 1106.46 g/mol, XLogP of 10.80, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate is sourced from PubChem (CID 165102111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).