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

C24H22ClN3O6S — CID 25387516

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

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 25387516) has the molecular formula C24H22ClN3O6S and a molecular weight of 515.98 g/mol. Its IUPAC name is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

• Compound Name: [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
• PubChem CID: 25387516
• Molecular Formula: C24H22ClN3O6S
• Molecular Weight: 515.98 g/mol
• Exact Mass: 515.09
• IUPAC Name: [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
• SMILES: CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1
• InChI: InChI=1S/C24H22ClN3O6S/c1-27(2)35(31,32)19-6-3-5-17(13-19)24(30)34-15-23(29)28-21(22-7-4-12-33-22)14-20(26-28)16-8-10-18(25)11-9-16/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1
• InChIKey: UGHYNXZARXXQDX-NRFANRHFSA-N
• XLogP: 3.72
• TPSA: 109.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.98
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 25387516) is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

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

The canonical SMILES for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1.

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

The InChIKey is UGHYNXZARXXQDX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClN3O6S/c1-27(2)35(31,32)19-6-3-5-17(13-19)24(30)34-15-23(29)28-21(22-7-4-12-33-22)14-20(26-28)16-8-10-18(25)11-9-16/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1.

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

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 515.98 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 25387516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).