[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

C31H22N4O6S — CID 25034866

About [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (PubChem CID 25034866) has the molecular formula C31H22N4O6S and a molecular weight of 578.61 g/mol. Its IUPAC name is [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
• PubChem CID: 25034866
• Molecular Formula: C31H22N4O6S
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.13
• IUPAC Name: [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
• SMILES: O=C(COC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
• InChI: InChI=1S/C31H22N4O6S/c36-28(33-21-14-16-22(17-15-21)42(38,39)35-27-13-3-4-18-32-27)19-40-31(37)24-10-6-8-20-7-5-9-23(29(20)24)30-34-25-11-1-2-12-26(25)41-30/h1-18H,19H2,(H,32,35)(H,33,36)
• InChIKey: ROWHJIFCNKKEGQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 140.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

The IUPAC name of [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (CID 25034866) is [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.

What is the SMILES notation for [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

The canonical SMILES for [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is O=C(COC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1.

What is the InChIKey of [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

The InChIKey is ROWHJIFCNKKEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O6S/c36-28(33-21-14-16-22(17-15-21)42(38,39)35-27-13-3-4-18-32-27)19-40-31(37)24-10-6-8-20-7-5-9-23(29(20)24)30-34-25-11-1-2-12-26(25)41-30/h1-18H,19H2,(H,32,35)(H,33,36).

What are the key properties of [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate has a molecular weight of 578.61 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 25034866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).