4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide

C30H22N2O5S — CID 3497381

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide (PubChem CID 3497381) has the molecular formula C30H22N2O5S and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide
• PubChem CID: 3497381
• Molecular Formula: C30H22N2O5S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.12
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide
• SMILES: O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C30H22N2O5S/c33-28-23-8-3-4-9-24(23)29(34)27-25(28)10-5-11-26(27)31-30(35)20-12-14-22(15-13-20)38(36,37)32-17-16-19-6-1-2-7-21(19)18-32/h1-15H,16-18H2,(H,31,35)
• InChIKey: KADDFPRHLNNLBU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide (CID 3497381) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide is O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide?

The InChIKey is KADDFPRHLNNLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O5S/c33-28-23-8-3-4-9-24(23)29(34)27-25(28)10-5-11-26(27)31-30(35)20-12-14-22(15-13-20)38(36,37)32-17-16-19-6-1-2-7-21(19)18-32/h1-15H,16-18H2,(H,31,35).

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide has a molecular weight of 522.58 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide is sourced from PubChem (CID 3497381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).