4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C27H27N3O5S2 — CID 43979217

About 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 43979217) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 43979217
• Molecular Formula: C27H27N3O5S2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.14
• IUPAC Name: 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C27H27N3O5S2/c1-3-14-29-22-17-23-24(35-16-15-34-23)18-25(22)36-27(29)28-26(31)19-10-12-21(13-11-19)37(32,33)30(4-2)20-8-6-5-7-9-20/h5-13,17-18H,3-4,14-16H2,1-2H3/b28-27-
• InChIKey: HMRVSVFRMPSDND-DQSJHHFOSA-N
• XLogP: 4.84
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 43979217) is 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The InChIKey is HMRVSVFRMPSDND-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O5S2/c1-3-14-29-22-17-23-24(35-16-15-34-23)18-25(22)36-27(29)28-26(31)19-10-12-21(13-11-19)37(32,33)30(4-2)20-8-6-5-7-9-20/h5-13,17-18H,3-4,14-16H2,1-2H3/b28-27-.

What are the key properties of 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 537.66 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43979217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).