N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid

C18H18ClN2O10PS2 — CID 146158089

About N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid (PubChem CID 146158089) has the molecular formula C18H18ClN2O10PS2 and a molecular weight of 552.91 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid.

Molecular Properties

• Compound Name: N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid
• PubChem CID: 146158089
• Molecular Formula: C18H18ClN2O10PS2
• Molecular Weight: 552.91 g/mol
• Exact Mass: 551.98
• IUPAC Name: N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid
• SMILES: Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2.O=P(O)(O)O
• InChI: InChI=1S/C18H15ClN2O6S2.H3O4P/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;1-5(2,3)4/h3-5,7,21H,6,8H2,1-2H3;(H3,1,2,3,4)
• InChIKey: ZPWFJHMOZQZOFY-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 185.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.91
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid?

The IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid (CID 146158089) is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid.

What is the SMILES notation for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid?

The canonical SMILES for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid is Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2.O=P(O)(O)O.

What is the InChIKey of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid?

The InChIKey is ZPWFJHMOZQZOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O6S2.H3O4P/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;1-5(2,3)4/h3-5,7,21H,6,8H2,1-2H3;(H3,1,2,3,4).

What are the key properties of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid?

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid has a molecular weight of 552.91 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid is sourced from PubChem (CID 146158089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).