N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide

C83H85F3N18O12S6 — CID 159767045

About N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 159767045) has the molecular formula C83H85F3N18O12S6 and a molecular weight of 1776.10 g/mol. Its IUPAC name is N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 159767045
• Molecular Formula: C83H85F3N18O12S6
• Molecular Weight: 1776.10 g/mol
• Exact Mass: 1774.49
• IUPAC Name: N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CCc1cccc(S(=O)(=O)NCCc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)c1.O=S1(=O)NCCCNc2nc(ncc2-c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)Nc2cccc1c2.O=S1(=O)NCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2
• InChI: InChI=1S/C29H32N6O4S2.C27H25F3N6O4S2.C27H28N6O4S2/c1-2-21-6-3-8-25(18-21)40(36,37)33-17-14-22-10-12-23(13-11-22)27-20-31-29-34-24-7-4-9-26(19-24)41(38,39)32-16-5-15-30-28(27)35-29;28-27(29,30)20-4-1-6-22(14-20)42(39,40)34-16-18-8-10-19(11-9-18)24-17-32-26-35-21-5-2-7-23(15-21)41(37,38)33-13-3-12-31-25(24)36-26;34-38(35,23-7-2-1-3-8-23)31-17-14-20-10-12-21(13-11-20)25-19-29-27-32-22-6-4-9-24(18-22)39(36,37)30-16-5-15-28-26(25)33-27/h3-4,6-13,18-20,32-33H,2,5,14-17H2,1H3,(H2,30,31,34,35);1-2,4-11,14-15,17,33-34H,3,12-13,16H2,(H2,31,32,35,36);1-4,6-13,18-19,30-31H,5,14-17H2,(H2,28,29,32,33)
• InChIKey: NFQDTYQRXHAPBO-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 426.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.10
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 159767045) is N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide is CCc1cccc(S(=O)(=O)NCCc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)c1.O=S1(=O)NCCCNc2nc(ncc2-c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)Nc2cccc1c2.O=S1(=O)NCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2.

What is the InChIKey of N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is NFQDTYQRXHAPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S2.C27H25F3N6O4S2.C27H28N6O4S2/c1-2-21-6-3-8-25(18-21)40(36,37)33-17-14-22-10-12-23(13-11-22)27-20-31-29-34-24-7-4-9-26(19-24)41(38,39)32-16-5-15-30-28(27)35-29;28-27(29,30)20-4-1-6-22(14-20)42(39,40)34-16-18-8-10-19(11-9-18)24-17-32-26-35-21-5-2-7-23(15-21)41(37,38)33-13-3-12-31-25(24)36-26;34-38(35,23-7-2-1-3-8-23)31-17-14-20-10-12-21(13-11-20)25-19-29-27-32-22-6-4-9-24(18-22)39(36,37)30-16-5-15-28-26(25)33-27/h3-4,6-13,18-20,32-33H,2,5,14-17H2,1H3,(H2,30,31,34,35);1-2,4-11,14-15,17,33-34H,3,12-13,16H2,(H2,31,32,35,36);1-4,6-13,18-19,30-31H,5,14-17H2,(H2,28,29,32,33).

What are the key properties of N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide?

N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1776.10 g/mol, XLogP of 12.05, 18 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[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]ethyl]benzenesulfonamide;N-[2-[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]ethyl]-3-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]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 159767045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).