17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

C34H27Cl2N5O3S — CID 4558677

About 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (PubChem CID 4558677) has the molecular formula C34H27Cl2N5O3S and a molecular weight of 656.60 g/mol. Its IUPAC name is 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

Molecular Properties

• Compound Name: 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
• PubChem CID: 4558677
• Molecular Formula: C34H27Cl2N5O3S
• Molecular Weight: 656.60 g/mol
• Exact Mass: 655.12
• IUPAC Name: 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
• SMILES: Cc1nn(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)c2c1C(c1ccc(Cl)c(Cl)c1)N1C(=N2)C(=O)Nc2ccccc21
• InChI: InChI=1S/C34H27Cl2N5O3S/c1-19(2)21-8-13-24(14-9-21)45(43,44)25-15-11-23(12-16-25)41-32-30(20(3)39-41)31(22-10-17-26(35)27(36)18-22)40-29-7-5-4-6-28(29)37-34(42)33(40)38-32/h4-19,31H,1-3H3,(H,37,42)
• InChIKey: IFFOIJHOHWEABX-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 96.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.60
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The IUPAC name of 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (CID 4558677) is 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

What is the SMILES notation for 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The canonical SMILES for 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is Cc1nn(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)c2c1C(c1ccc(Cl)c(Cl)c1)N1C(=N2)C(=O)Nc2ccccc21.

What is the InChIKey of 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The InChIKey is IFFOIJHOHWEABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2N5O3S/c1-19(2)21-8-13-24(14-9-21)45(43,44)25-15-11-23(12-16-25)41-32-30(20(3)39-41)31(22-10-17-26(35)27(36)18-22)40-29-7-5-4-6-28(29)37-34(42)33(40)38-32/h4-19,31H,1-3H3,(H,37,42).

What are the key properties of 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one has a molecular weight of 656.60 g/mol, XLogP of 8.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is sourced from PubChem (CID 4558677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).