N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide

C24H25N3O6S2 — CID 90695473

About N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide

N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 90695473) has the molecular formula C24H25N3O6S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide
• PubChem CID: 90695473
• Molecular Formula: C24H25N3O6S2
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.12
• IUPAC Name: N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide
• SMILES: CC(C)c1ccc(S(=O)(=O)Nc2ccccc2Cc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)cc1
• InChI: InChI=1S/C24H25N3O6S2/c1-16(2)18-8-10-20(11-9-18)34(30,31)25-21-6-4-3-5-19(21)13-17-7-12-22(23(28)14-17)27-15-24(29)26-35(27,32)33/h3-12,14-16,25-26,28-29H,13H2,1-2H3
• InChIKey: GELKUFVTYXZZPB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide?

The IUPAC name of N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide (CID 90695473) is N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide?

The canonical SMILES for N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2ccccc2Cc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)cc1.

What is the InChIKey of N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide?

The InChIKey is GELKUFVTYXZZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S2/c1-16(2)18-8-10-20(11-9-18)34(30,31)25-21-6-4-3-5-19(21)13-17-7-12-22(23(28)14-17)27-15-24(29)26-35(27,32)33/h3-12,14-16,25-26,28-29H,13H2,1-2H3.

What are the key properties of N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide?

N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 515.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 90695473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).