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

C25H30F3N7O4S2 — CID 71033983

About 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide

4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71033983) has the molecular formula C25H30F3N7O4S2 and a molecular weight of 613.69 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 71033983
• Molecular Formula: C25H30F3N7O4S2
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.18
• IUPAC Name: 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CN(C)Cc1ccc(S(=O)(=O)NCCc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1C(F)(F)F
• InChI: InChI=1S/C25H30F3N7O4S2/c1-35(2)16-18-7-8-21(14-22(18)25(26,27)28)41(38,39)32-12-9-17-15-30-24-33-19-5-3-6-20(13-19)40(36,37)31-11-4-10-29-23(17)34-24/h3,5-8,13-15,31-32H,4,9-12,16H2,1-2H3,(H2,29,30,33,34)
• InChIKey: LUQCOPJOUOAAKJ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 145.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 71033983) is 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide is CN(C)Cc1ccc(S(=O)(=O)NCCc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1C(F)(F)F.

What is the InChIKey of 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is LUQCOPJOUOAAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O4S2/c1-35(2)16-18-7-8-21(14-22(18)25(26,27)28)41(38,39)32-12-9-17-15-30-24-33-19-5-3-6-20(13-19)40(36,37)31-11-4-10-29-23(17)34-24/h3,5-8,13-15,31-32H,4,9-12,16H2,1-2H3,(H2,29,30,33,34).

What are the key properties of 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide?

4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 613.69 g/mol, XLogP of 2.92, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(dimethylamino)methyl]-N-[2-(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)ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71033983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).