2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide

C30H22N2O6S — CID 58565717

About 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide

2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide (PubChem CID 58565717) has the molecular formula C30H22N2O6S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide
• PubChem CID: 58565717
• Molecular Formula: C30H22N2O6S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide
• SMILES: O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12
• InChI: InChI=1S/C30H22N2O6S/c33-26-14-13-18-7-1-2-8-19(18)27(26)24-17-25(20-9-3-4-10-21(20)28(24)34)31-39(37,38)16-15-32-29(35)22-11-5-6-12-23(22)30(32)36/h1-14,17,31,33-34H,15-16H2
• InChIKey: YIVFBNZTOPNPMQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide (CID 58565717) is 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide?

The InChIKey is YIVFBNZTOPNPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O6S/c33-26-14-13-18-7-1-2-8-19(18)27(26)24-17-25(20-9-3-4-10-21(20)28(24)34)31-39(37,38)16-15-32-29(35)22-11-5-6-12-23(22)30(32)36/h1-14,17,31,33-34H,15-16H2.

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide?

2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide has a molecular weight of 538.58 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]ethanesulfonamide is sourced from PubChem (CID 58565717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).