N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide

C28H20N2O6S — CID 57388027

About N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide

N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide (PubChem CID 57388027) has the molecular formula C28H20N2O6S and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide
• PubChem CID: 57388027
• Molecular Formula: C28H20N2O6S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.10
• IUPAC Name: N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide
• SMILES: O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
• InChI: InChI=1S/C28H20N2O6S/c31-23-8-4-5-18(17-23)19-11-13-24-20(15-19)12-14-26(32)28(24)21-6-3-7-22(16-21)29-37(35,36)27-10-2-1-9-25(27)30(33)34/h1-17,29,31-32H
• InChIKey: DLRAMIGUNIVXQM-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 129.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide (CID 57388027) is N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1.

What is the InChIKey of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide?

The InChIKey is DLRAMIGUNIVXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6S/c31-23-8-4-5-18(17-23)19-11-13-24-20(15-19)12-14-26(32)28(24)21-6-3-7-22(16-21)29-37(35,36)27-10-2-1-9-25(27)30(33)34/h1-17,29,31-32H.

What are the key properties of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide?

N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide has a molecular weight of 512.54 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 57388027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).