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

C26H25N3O5S2 — CID 41235498

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

4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide (PubChem CID 41235498) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
• PubChem CID: 41235498
• Molecular Formula: C26H25N3O5S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.12
• IUPAC Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
• SMILES: CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1
• InChI: InChI=1S/C26H25N3O5S2/c1-17(2)29(16-18-6-4-3-5-7-18)36(31,32)20-10-8-19(9-11-20)25(30)28-26-27-21-14-22-23(15-24(21)35-26)34-13-12-33-22/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,27,28,30)
• InChIKey: HPUJVKCWBTXPAI-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide (CID 41235498) is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide is CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1.

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

The InChIKey is HPUJVKCWBTXPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-17(2)29(16-18-6-4-3-5-7-18)36(31,32)20-10-8-19(9-11-20)25(30)28-26-27-21-14-22-23(15-24(21)35-26)34-13-12-33-22/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,27,28,30).

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

4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide has a molecular weight of 523.64 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41235498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).