2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C26H23N3O5S2 — CID 2446309

About 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 2446309) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
• PubChem CID: 2446309
• Molecular Formula: C26H23N3O5S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.11
• IUPAC Name: 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
• SMILES: O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
• InChI: InChI=1S/C26H23N3O5S2/c30-25(18-29-23-9-3-7-20-8-4-10-24(26(20)23)36(29,33)34)27-13-15-28(16-14-27)35(31,32)22-12-11-19-5-1-2-6-21(19)17-22/h1-12,17H,13-16,18H2
• InChIKey: BJZWZNDJKIEQEN-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 95.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?

The IUPAC name of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 2446309) is 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.

What is the InChIKey of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?

The InChIKey is BJZWZNDJKIEQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c30-25(18-29-23-9-3-7-20-8-4-10-24(26(20)23)36(29,33)34)27-13-15-28(16-14-27)35(31,32)22-12-11-19-5-1-2-6-21(19)17-22/h1-12,17H,13-16,18H2.

What are the key properties of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?

2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 521.62 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2446309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).