4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C26H23N3O5S2 — CID 42388144

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 42388144) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 42388144
• Molecular Formula: C26H23N3O5S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.11
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C26H23N3O5S2/c1-28-21-14-22-23(34-13-12-33-22)15-24(21)35-26(28)27-25(30)18-6-8-20(9-7-18)36(31,32)29-11-10-17-4-2-3-5-19(17)16-29/h2-9,14-15H,10-13,16H2,1H3/b27-26-
• InChIKey: AKCSUBOFOGCCPG-RQZHXJHFSA-N
• XLogP: 3.50
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 42388144) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The InChIKey is AKCSUBOFOGCCPG-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c1-28-21-14-22-23(34-13-12-33-22)15-24(21)35-26(28)27-25(30)18-6-8-20(9-7-18)36(31,32)29-11-10-17-4-2-3-5-19(17)16-29/h2-9,14-15H,10-13,16H2,1H3/b27-26-.

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 521.62 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 42388144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).