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-ethylbenzenesulfonamide

C27H28N6O4S2 — CID 58696152

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]-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]-3-ethylbenzenesulfonamide (PubChem CID 58696152) has the molecular formula C27H28N6O4S2 and a molecular weight of 564.69 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]-3-ethylbenzenesulfonamide.

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]-3-ethylbenzenesulfonamide
• PubChem CID: 58696152
• Molecular Formula: C27H28N6O4S2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.16
• 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]-3-ethylbenzenesulfonamide
• SMILES: CCc1cccc(S(=O)(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)c1
• InChI: InChI=1S/C27H28N6O4S2/c1-2-19-6-3-8-23(16-19)39(36,37)33-21-12-10-20(11-13-21)25-18-29-27-31-22-7-4-9-24(17-22)38(34,35)30-15-5-14-28-26(25)32-27/h3-4,6-13,16-18,30,33H,2,5,14-15H2,1H3,(H2,28,29,31,32)
• InChIKey: QEWBYNBQAWYGRG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 142.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-3-ethylbenzenesulfonamide?

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]-3-ethylbenzenesulfonamide (CID 58696152) 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]-3-ethylbenzenesulfonamide.

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]-3-ethylbenzenesulfonamide?

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]-3-ethylbenzenesulfonamide is CCc1cccc(S(=O)(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)c1.

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]-3-ethylbenzenesulfonamide?

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

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]-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]-3-ethylbenzenesulfonamide has a molecular weight of 564.69 g/mol, XLogP of 4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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]-3-ethylbenzenesulfonamide is sourced from PubChem (CID 58696152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).