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]-2,4-difluorobenzenesulfonamide

C21H22F2N6O4S2 — CID 71033872

About 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]-2,4-difluorobenzenesulfonamide

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]-2,4-difluorobenzenesulfonamide (PubChem CID 71033872) has the molecular formula C21H22F2N6O4S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is 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]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 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]-2,4-difluorobenzenesulfonamide
• PubChem CID: 71033872
• Molecular Formula: C21H22F2N6O4S2
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.11
• IUPAC Name: 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]-2,4-difluorobenzenesulfonamide
• SMILES: O=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2ccc(F)cc2F)Nc2cccc1c2
• InChI: InChI=1S/C21H22F2N6O4S2/c22-15-5-6-19(18(23)11-15)35(32,33)27-10-7-14-13-25-21-28-16-3-1-4-17(12-16)34(30,31)26-9-2-8-24-20(14)29-21/h1,3-6,11-13,26-27H,2,7-10H2,(H2,24,25,28,29)
• InChIKey: IZZSAQKNHHZUPH-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 142.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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]-2,4-difluorobenzenesulfonamide?

The IUPAC name of 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]-2,4-difluorobenzenesulfonamide (CID 71033872) is 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]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for 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]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for 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]-2,4-difluorobenzenesulfonamide is O=S1(=O)NCCCNc2nc(ncc2CCNS(=O)(=O)c2ccc(F)cc2F)Nc2cccc1c2.

What is the InChIKey of 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]-2,4-difluorobenzenesulfonamide?

The InChIKey is IZZSAQKNHHZUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O4S2/c22-15-5-6-19(18(23)11-15)35(32,33)27-10-7-14-13-25-21-28-16-3-1-4-17(12-16)34(30,31)26-9-2-8-24-20(14)29-21/h1,3-6,11-13,26-27H,2,7-10H2,(H2,24,25,28,29).

What are the key properties of 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]-2,4-difluorobenzenesulfonamide?

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]-2,4-difluorobenzenesulfonamide has a molecular weight of 524.58 g/mol, XLogP of 2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 71033872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).