4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane

C24H31BrN4O3S2 — CID 144610825

About 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane

4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane (PubChem CID 144610825) has the molecular formula C24H31BrN4O3S2 and a molecular weight of 567.58 g/mol. Its IUPAC name is 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane.

Molecular Properties

• Compound Name: 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane
• PubChem CID: 144610825
• Molecular Formula: C24H31BrN4O3S2
• Molecular Weight: 567.58 g/mol
• Exact Mass: 566.10
• IUPAC Name: 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane
• SMILES: CC.CC.CC.O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Br)cc1
• InChI: InChI=1S/C18H13BrN4O3S2.3C2H6/c19-11-5-7-12(8-6-11)28(25,26)23-15-9-16(27-18-20-10-21-22-18)17(24)14-4-2-1-3-13(14)15;3*1-2/h1-10,23-24H,(H,20,21,22);3*1-2H3
• InChIKey: YAEYXSBFVJRFMA-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	7.46
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 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane?

The IUPAC name of 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane (CID 144610825) is 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane.

What is the SMILES notation for 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane?

The canonical SMILES for 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane is CC.CC.CC.O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane?

The InChIKey is YAEYXSBFVJRFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O3S2.3C2H6/c19-11-5-7-12(8-6-11)28(25,26)23-15-9-16(27-18-20-10-21-22-18)17(24)14-4-2-1-3-13(14)15;3*1-2/h1-10,23-24H,(H,20,21,22);3*1-2H3.

What are the key properties of 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane?

4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane has a molecular weight of 567.58 g/mol, XLogP of 7.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane is sourced from PubChem (CID 144610825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).