N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide

C19H14ClN3O9S2 — CID 174363914

About N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide (PubChem CID 174363914) has the molecular formula C19H14ClN3O9S2 and a molecular weight of 527.92 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
• PubChem CID: 174363914
• Molecular Formula: C19H14ClN3O9S2
• Molecular Weight: 527.92 g/mol
• Exact Mass: 526.99
• IUPAC Name: N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
• SMILES: COc1cc2c(c(C#N)c1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OC(O)(O)O2
• InChI: InChI=1S/C19H14ClN3O9S2/c1-8-15(20)18(32-22-8)23-34(27,28)14-3-4-33-17(14)11(24)5-9-10(7-21)16-13(6-12(9)29-2)30-19(25,26)31-16/h3-4,6,23,25-26H,5H2,1-2H3
• InChIKey: LTMVSCJQAUJWQJ-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 181.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.92
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide (CID 174363914) is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide.

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

The canonical SMILES for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide is COc1cc2c(c(C#N)c1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OC(O)(O)O2.

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

The InChIKey is LTMVSCJQAUJWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O9S2/c1-8-15(20)18(32-22-8)23-34(27,28)14-3-4-33-17(14)11(24)5-9-10(7-21)16-13(6-12(9)29-2)30-19(25,26)31-16/h3-4,6,23,25-26H,5H2,1-2H3.

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

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide has a molecular weight of 527.92 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(4-cyano-2,2-dihydroxy-6-methoxy-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide is sourced from PubChem (CID 174363914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).