N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C80H79F3N18O12S6 — CID 158690572

About N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 158690572) has the molecular formula C80H79F3N18O12S6 and a molecular weight of 1734.02 g/mol. Its IUPAC name is N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 158690572
• Molecular Formula: C80H79F3N18O12S6
• Molecular Weight: 1734.02 g/mol
• Exact Mass: 1732.44
• IUPAC Name: N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CCc1ccc(S(=O)(=O)NCc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)cc1.O=S1(=O)NCCCNc2nc(ncc2-c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2
• InChI: InChI=1S/C28H30N6O4S2.C26H23F3N6O4S2.C26H26N6O4S2/c1-2-20-9-13-24(14-10-20)39(35,36)32-18-21-7-11-22(12-8-21)26-19-30-28-33-23-5-3-6-25(17-23)40(37,38)31-16-4-15-29-27(26)34-28;27-26(28,29)18-4-1-6-21(14-18)41(38,39)35-19-10-8-17(9-11-19)23-16-31-25-33-20-5-2-7-22(15-20)40(36,37)32-13-3-12-30-24(23)34-25;1-18-6-12-22(13-7-18)38(35,36)32-20-10-8-19(9-11-20)24-17-28-26-30-21-4-2-5-23(16-21)37(33,34)29-15-3-14-27-25(24)31-26/h3,5-14,17,19,31-32H,2,4,15-16,18H2,1H3,(H2,29,30,33,34);1-2,4-11,14-16,32,35H,3,12-13H2,(H2,30,31,33,34);2,4-13,16-17,29,32H,3,14-15H2,1H3,(H2,27,28,30,31)
• InChIKey: IGHIJYMBVXGQTH-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 426.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1734.02
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 158690572) is N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is CCc1ccc(S(=O)(=O)NCc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)cc1.O=S1(=O)NCCCNc2nc(ncc2-c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2.

What is the InChIKey of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is IGHIJYMBVXGQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S2.C26H23F3N6O4S2.C26H26N6O4S2/c1-2-20-9-13-24(14-10-20)39(35,36)32-18-21-7-11-22(12-8-21)26-19-30-28-33-23-5-3-6-25(17-23)40(37,38)31-16-4-15-29-27(26)34-28;27-26(28,29)18-4-1-6-21(14-18)41(38,39)35-19-10-8-17(9-11-19)23-16-31-25-33-20-5-2-7-22(15-20)40(36,37)32-13-3-12-30-24(23)34-25;1-18-6-12-22(13-7-18)38(35,36)32-20-10-8-19(9-11-20)24-17-28-26-30-21-4-2-5-23(16-21)37(33,34)29-15-3-14-27-25(24)31-26/h3,5-14,17,19,31-32H,2,4,15-16,18H2,1H3,(H2,29,30,33,34);1-2,4-11,14-16,32,35H,3,12-13H2,(H2,30,31,33,34);2,4-13,16-17,29,32H,3,14-15H2,1H3,(H2,27,28,30,31).

What are the key properties of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?

N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1734.02 g/mol, XLogP of 12.91, 14 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 158690572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).