1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide

C32H27N3O4S — CID 58565573

About 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide

1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 58565573) has the molecular formula C32H27N3O4S and a molecular weight of 549.65 g/mol. Its IUPAC name is 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide
• PubChem CID: 58565573
• Molecular Formula: C32H27N3O4S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.17
• IUPAC Name: 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide
• SMILES: Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12
• InChI: InChI=1S/C32H27N3O4S/c1-20-32(21(2)35(33-20)19-22-10-4-3-5-11-22)40(38,39)34-28-18-27(31(37)26-15-9-8-14-25(26)28)30-24-13-7-6-12-23(24)16-17-29(30)36/h3-18,34,36-37H,19H2,1-2H3
• InChIKey: UUFVTPIUUUOXOS-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	6.73
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'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide?

The IUPAC name of 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide (CID 58565573) is 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide.

What is the SMILES notation for 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide?

The canonical SMILES for 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12.

What is the InChIKey of 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide?

The InChIKey is UUFVTPIUUUOXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O4S/c1-20-32(21(2)35(33-20)19-22-10-4-3-5-11-22)40(38,39)34-28-18-27(31(37)26-15-9-8-14-25(26)28)30-24-13-7-6-12-23(24)16-17-29(30)36/h3-18,34,36-37H,19H2,1-2H3.

What are the key properties of 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide?

1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 549.65 g/mol, XLogP of 6.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 58565573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).