19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide

C23H27N9O3S — CID 134238393

About 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide

19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide (PubChem CID 134238393) has the molecular formula C23H27N9O3S and a molecular weight of 509.60 g/mol. Its IUPAC name is 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide.

Molecular Properties

• Compound Name: 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide
• PubChem CID: 134238393
• Molecular Formula: C23H27N9O3S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.20
• IUPAC Name: 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide
• SMILES: NS(=O)(=O)N1Cc2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)CC(=O)N1
• InChI: InChI=1S/C23H27N9O3S/c24-36(34,35)32-15-20-5-4-18(13-26-20)21-6-7-25-23(28-21)27-19-3-1-2-17(12-19)14-30-8-10-31(11-9-30)16-22(33)29-32/h1-7,12-13H,8-11,14-16H2,(H,29,33)(H2,24,34,35)(H,25,27,28)
• InChIKey: FTZATCIMYKYFIU-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 149.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide?

The IUPAC name of 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide (CID 134238393) is 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide.

What is the SMILES notation for 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide?

The canonical SMILES for 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide is NS(=O)(=O)N1Cc2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)CC(=O)N1.

What is the InChIKey of 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide?

The InChIKey is FTZATCIMYKYFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O3S/c24-36(34,35)32-15-20-5-4-18(13-26-20)21-6-7-25-23(28-21)27-19-3-1-2-17(12-19)14-30-8-10-31(11-9-30)16-22(33)29-32/h1-7,12-13H,8-11,14-16H2,(H,29,33)(H2,24,34,35)(H,25,27,28).

What are the key properties of 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide?

19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide has a molecular weight of 509.60 g/mol, XLogP of 0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide is sourced from PubChem (CID 134238393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).