3-chloro-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]benzenesulfonamide

C25H23ClN6O4S2 — CID 58696177

About 3-chloro-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]benzenesulfonamide

3-chloro-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]benzenesulfonamide (PubChem CID 58696177) has the molecular formula C25H23ClN6O4S2 and a molecular weight of 571.08 g/mol. Its IUPAC name is 3-chloro-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]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-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]benzenesulfonamide
• PubChem CID: 58696177
• Molecular Formula: C25H23ClN6O4S2
• Molecular Weight: 571.08 g/mol
• Exact Mass: 570.09
• IUPAC Name: 3-chloro-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]benzenesulfonamide
• SMILES: O=S1(=O)NCCCNc2nc(ncc2-c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)Nc2cccc1c2
• InChI: InChI=1S/C25H23ClN6O4S2/c26-18-4-1-6-21(14-18)38(35,36)32-19-10-8-17(9-11-19)23-16-28-25-30-20-5-2-7-22(15-20)37(33,34)29-13-3-12-27-24(23)31-25/h1-2,4-11,14-16,29,32H,3,12-13H2,(H2,27,28,30,31)
• InChIKey: DDDVMABCOQGQRF-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 142.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.08
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-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]benzenesulfonamide?

The IUPAC name of 3-chloro-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]benzenesulfonamide (CID 58696177) is 3-chloro-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]benzenesulfonamide.

What is the SMILES notation for 3-chloro-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]benzenesulfonamide?

The canonical SMILES for 3-chloro-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]benzenesulfonamide is O=S1(=O)NCCCNc2nc(ncc2-c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)Nc2cccc1c2.

What is the InChIKey of 3-chloro-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]benzenesulfonamide?

The InChIKey is DDDVMABCOQGQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O4S2/c26-18-4-1-6-21(14-18)38(35,36)32-19-10-8-17(9-11-19)23-16-28-25-30-20-5-2-7-22(15-20)37(33,34)29-13-3-12-27-24(23)31-25/h1-2,4-11,14-16,29,32H,3,12-13H2,(H2,27,28,30,31).

What are the key properties of 3-chloro-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]benzenesulfonamide?

3-chloro-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]benzenesulfonamide has a molecular weight of 571.08 g/mol, XLogP of 4.44, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-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]benzenesulfonamide is sourced from PubChem (CID 58696177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).