[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

C30H26ClN3O7S — CID 5016794

About [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 5016794) has the molecular formula C30H26ClN3O7S and a molecular weight of 608.07 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
• PubChem CID: 5016794
• Molecular Formula: C30H26ClN3O7S
• Molecular Weight: 608.07 g/mol
• Exact Mass: 607.12
• IUPAC Name: [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
• SMILES: COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)CC3c3ccco3)c2)cc1
• InChI: InChI=1S/C30H26ClN3O7S/c1-33(23-12-14-24(39-2)15-13-23)42(37,38)25-6-3-5-21(17-25)30(36)41-19-29(35)34-27(28-7-4-16-40-28)18-26(32-34)20-8-10-22(31)11-9-20/h3-17,27H,18-19H2,1-2H3
• InChIKey: KDUDMWGIVKOAIM-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 118.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.07
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?

The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (CID 5016794) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.

What is the SMILES notation for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?

The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)CC3c3ccco3)c2)cc1.

What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?

The InChIKey is KDUDMWGIVKOAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O7S/c1-33(23-12-14-24(39-2)15-13-23)42(37,38)25-6-3-5-21(17-25)30(36)41-19-29(35)34-27(28-7-4-16-40-28)18-26(32-34)20-8-10-22(31)11-9-20/h3-17,27H,18-19H2,1-2H3.

What are the key properties of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 608.07 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 5016794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).