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

C19H17ClN2O9S2 — CID 175234817

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

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,2-dihydroxy-4-methoxy-6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide (PubChem CID 175234817) has the molecular formula C19H17ClN2O9S2 and a molecular weight of 516.94 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,2-dihydroxy-4-methoxy-6-methyl-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-(2,2-dihydroxy-4-methoxy-6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
• PubChem CID: 175234817
• Molecular Formula: C19H17ClN2O9S2
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.01
• IUPAC Name: N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,2-dihydroxy-4-methoxy-6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
• SMILES: COc1c(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)cc2c1OC(O)(O)O2
• InChI: InChI=1S/C19H17ClN2O9S2/c1-8-6-12-16(30-19(24,25)29-12)15(28-3)10(8)7-11(23)17-13(4-5-32-17)33(26,27)22-18-14(20)9(2)21-31-18/h4-6,22,24-25H,7H2,1-3H3
• InChIKey: VHHVJEKVJZCCSN-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 157.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.94
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(2,2-dihydroxy-4-methoxy-6-methyl-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-(2,2-dihydroxy-4-methoxy-6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide (CID 175234817) is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,2-dihydroxy-4-methoxy-6-methyl-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-(2,2-dihydroxy-4-methoxy-6-methyl-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-(2,2-dihydroxy-4-methoxy-6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide is COc1c(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)cc2c1OC(O)(O)O2.

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

The InChIKey is VHHVJEKVJZCCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O9S2/c1-8-6-12-16(30-19(24,25)29-12)15(28-3)10(8)7-11(23)17-13(4-5-32-17)33(26,27)22-18-14(20)9(2)21-31-18/h4-6,22,24-25H,7H2,1-3H3.

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

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,2-dihydroxy-4-methoxy-6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide has a molecular weight of 516.94 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,2-dihydroxy-4-methoxy-6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide is sourced from PubChem (CID 175234817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).