4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C31H28N4O5S2 — CID 43966209

About 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966209) has the molecular formula C31H28N4O5S2 and a molecular weight of 600.72 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966209
• Molecular Formula: C31H28N4O5S2
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.15
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCCO4)cc1
• InChI: InChI=1S/C31H28N4O5S2/c1-2-34(20-22-7-4-3-5-8-22)42(37,38)25-12-10-24(11-13-25)30(36)35(21-23-9-6-14-32-19-23)31-33-26-17-27-28(18-29(26)41-31)40-16-15-39-27/h3-14,17-19H,2,15-16,20-21H2,1H3
• InChIKey: DUMOIAGXXHMUON-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966209) is 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCCO4)cc1.

What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is DUMOIAGXXHMUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5S2/c1-2-34(20-22-7-4-3-5-8-22)42(37,38)25-12-10-24(11-13-25)30(36)35(21-23-9-6-14-32-19-23)31-33-26-17-27-28(18-29(26)41-31)40-16-15-39-27/h3-14,17-19H,2,15-16,20-21H2,1H3.

What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 600.72 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).