3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid

C25H23N5O8S — CID 170168999

About 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid

3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 170168999) has the molecular formula C25H23N5O8S and a molecular weight of 553.55 g/mol. Its IUPAC name is 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid
• PubChem CID: 170168999
• Molecular Formula: C25H23N5O8S
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.13
• IUPAC Name: 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid
• SMILES: C#CC(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4ccc(C(=O)O)c(C)c4OC)noc3c2)c1
• InChI: InChI=1S/C25H23N5O8S/c1-5-21(31)26-10-16-11-27-30(13-16)12-15-8-18(36-3)22-19(9-15)38-28-24(22)29-39(34,35)20-7-6-17(25(32)33)14(2)23(20)37-4/h1,6-9,11,13H,10,12H2,2-4H3,(H,26,31)(H,28,29)(H,32,33)
• InChIKey: IGLNFZAFEPUSSV-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 174.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid?

The IUPAC name of 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid (CID 170168999) is 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid.

What is the SMILES notation for 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid?

The canonical SMILES for 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid is C#CC(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4ccc(C(=O)O)c(C)c4OC)noc3c2)c1.

What is the InChIKey of 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid?

The InChIKey is IGLNFZAFEPUSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O8S/c1-5-21(31)26-10-16-11-27-30(13-16)12-15-8-18(36-3)22-19(9-15)38-28-24(22)29-39(34,35)20-7-6-17(25(32)33)14(2)23(20)37-4/h1,6-9,11,13H,10,12H2,2-4H3,(H,26,31)(H,28,29)(H,32,33).

What are the key properties of 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid?

3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 553.55 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 170168999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).