4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide

C28H40N4O5S — CID 110063895

About 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide

4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide (PubChem CID 110063895) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
• PubChem CID: 110063895
• Molecular Formula: C28H40N4O5S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.27
• IUPAC Name: 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(C)C)CCCN(C(=O)COC)c3ccccc3C2)cc1
• InChI: InChI=1S/C28H40N4O5S/c1-22(2)30-16-7-17-32(28(34)21-37-4)26-9-6-5-8-24(26)20-31(19-18-30)27(33)15-12-23-10-13-25(14-11-23)38(35,36)29-3/h5-6,8-11,13-14,22,29H,7,12,15-21H2,1-4H3
• InChIKey: OGKMSEVJZADWOW-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide?

The IUPAC name of 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide (CID 110063895) is 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(C)C)CCCN(C(=O)COC)c3ccccc3C2)cc1.

What is the InChIKey of 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide?

The InChIKey is OGKMSEVJZADWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-22(2)30-16-7-17-32(28(34)21-37-4)26-9-6-5-8-24(26)20-31(19-18-30)27(33)15-12-23-10-13-25(14-11-23)38(35,36)29-3/h5-6,8-11,13-14,22,29H,7,12,15-21H2,1-4H3.

What are the key properties of 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide?

4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide has a molecular weight of 544.72 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 110063895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).