15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide

C27H28N4O4S — CID 118863433

About 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide

15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide (PubChem CID 118863433) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide
• PubChem CID: 118863433
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide
• SMILES: CC(C)c1ccc(NC(=O)N2Cc3c[nH]c4c(=O)n(C)cc(c34)-c3cc(CS(C)(=O)=O)ccc32)cc1
• InChI: InChI=1S/C27H28N4O4S/c1-16(2)18-6-8-20(9-7-18)29-27(33)31-13-19-12-28-25-24(19)22(14-30(3)26(25)32)21-11-17(5-10-23(21)31)15-36(4,34)35/h5-12,14,16,28H,13,15H2,1-4H3,(H,29,33)
• InChIKey: MTWGVHVONOHDFK-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 104.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide?

The IUPAC name of 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide (CID 118863433) is 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide.

What is the SMILES notation for 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide?

The canonical SMILES for 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide is CC(C)c1ccc(NC(=O)N2Cc3c[nH]c4c(=O)n(C)cc(c34)-c3cc(CS(C)(=O)=O)ccc32)cc1.

What is the InChIKey of 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide?

The InChIKey is MTWGVHVONOHDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-16(2)18-6-8-20(9-7-18)29-27(33)31-13-19-12-28-25-24(19)22(14-30(3)26(25)32)21-11-17(5-10-23(21)31)15-36(4,34)35/h5-12,14,16,28H,13,15H2,1-4H3,(H,29,33).

What are the key properties of 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide?

15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide is sourced from PubChem (CID 118863433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).