2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide

C28H25N5O7S — CID 176551065

About 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide

2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide (PubChem CID 176551065) has the molecular formula C28H25N5O7S and a molecular weight of 575.60 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide
• PubChem CID: 176551065
• Molecular Formula: C28H25N5O7S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.15
• IUPAC Name: 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide
• SMILES: COc1ccccc1C#Cc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)nc(OC)c23)c(OC)c1
• InChI: InChI=1S/C28H25N5O7S/c1-36-21-9-6-5-8-19(21)11-10-18-14-23(37-2)26(24(15-18)38-3)41(34,35)32-27-25-22(40-31-27)16-20(30-28(25)39-4)17-33-13-7-12-29-33/h5-9,12-16H,17H2,1-4H3,(H,31,32)
• InChIKey: MXUPQRGEMHCNAY-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 139.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide?

The IUPAC name of 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide (CID 176551065) is 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide.

What is the SMILES notation for 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide?

The canonical SMILES for 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide is COc1ccccc1C#Cc1cc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)nc(OC)c23)c(OC)c1.

What is the InChIKey of 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide?

The InChIKey is MXUPQRGEMHCNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O7S/c1-36-21-9-6-5-8-19(21)11-10-18-14-23(37-2)26(24(15-18)38-3)41(34,35)32-27-25-22(40-31-27)16-20(30-28(25)39-4)17-33-13-7-12-29-33/h5-9,12-16H,17H2,1-4H3,(H,31,32).

What are the key properties of 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide?

2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide has a molecular weight of 575.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethoxy-4-[2-(2-methoxyphenyl)ethynyl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[4,5-c]pyridin-3-yl]benzenesulfonamide is sourced from PubChem (CID 176551065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).