N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide

C28H27N5O5S — CID 3010727

About N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide

N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide (PubChem CID 3010727) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide
• PubChem CID: 3010727
• Molecular Formula: C28H27N5O5S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.17
• IUPAC Name: N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide
• SMILES: CCN1c2ncc(CCOc3ccc(S(=O)(=O)NC(C)=O)c4ccccc34)cc2C(=O)N(C)c2cccnc21
• InChI: InChI=1S/C28H27N5O5S/c1-4-33-26-22(28(35)32(3)23-10-7-14-29-27(23)33)16-19(17-30-26)13-15-38-24-11-12-25(39(36,37)31-18(2)34)21-9-6-5-8-20(21)24/h5-12,14,16-17H,4,13,15H2,1-3H3,(H,31,34)
• InChIKey: SWBDEALTUOGQKE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide?

The IUPAC name of N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide (CID 3010727) is N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide.

What is the SMILES notation for N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide?

The canonical SMILES for N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide is CCN1c2ncc(CCOc3ccc(S(=O)(=O)NC(C)=O)c4ccccc34)cc2C(=O)N(C)c2cccnc21.

What is the InChIKey of N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide?

The InChIKey is SWBDEALTUOGQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-4-33-26-22(28(35)32(3)23-10-7-14-29-27(23)33)16-19(17-30-26)13-15-38-24-11-12-25(39(36,37)31-18(2)34)21-9-6-5-8-20(21)24/h5-12,14,16-17H,4,13,15H2,1-3H3,(H,31,34).

What are the key properties of N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide?

N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide has a molecular weight of 545.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide is sourced from PubChem (CID 3010727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).