4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)

C26H19Cl2F6N5O6S — CID 89306720

About 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)

4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89306720) has the molecular formula C26H19Cl2F6N5O6S and a molecular weight of 714.43 g/mol. Its IUPAC name is 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 89306720
• Molecular Formula: C26H19Cl2F6N5O6S
• Molecular Weight: 714.43 g/mol
• Exact Mass: 713.03
• IUPAC Name: 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)S(=O)(=O)c1cc(Cl)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H17Cl2N5O2S.2C2HF3O2/c1-11(2)32(30,31)12-8-15(23)18(16(24)9-12)22-28-19-13-5-7-25-10-17(13)27-21-14(20(19)29-22)4-3-6-26-21;2*3-2(4,5)1(6)7/h3-11H,1-2H3,(H,26,27)(H,28,29);2*(H,6,7)
• InChIKey: BFNZDHCCJUWNPE-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 175.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.43
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) (CID 89306720) is 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) is CC(C)S(=O)(=O)c1cc(Cl)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BFNZDHCCJUWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O2S.2C2HF3O2/c1-11(2)32(30,31)12-8-15(23)18(16(24)9-12)22-28-19-13-5-7-25-10-17(13)27-21-14(20(19)29-22)4-3-6-26-21;2*3-2(4,5)1(6)7/h3-11H,1-2H3,(H,26,27)(H,28,29);2*(H,6,7).

What are the key properties of 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?

4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 714.43 g/mol, XLogP of 7.01, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89306720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).