N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C25H25N3O6S — CID 4848133

About N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 4848133) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 4848133
• Molecular Formula: C25H25N3O6S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.15
• IUPAC Name: N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: Cc1ccc(C2=NN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)C(c3ccco3)C2)cc1
• InChI: InChI=1S/C25H25N3O6S/c1-17-5-7-18(8-6-17)20-15-21(22-4-3-11-32-22)28(26-20)25(29)16-27(2)35(30,31)19-9-10-23-24(14-19)34-13-12-33-23/h3-11,14,21H,12-13,15-16H2,1-2H3
• InChIKey: FGAGNKNSXCRWQC-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 101.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 4848133) is N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccc(C2=NN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)C(c3ccco3)C2)cc1.

What is the InChIKey of N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is FGAGNKNSXCRWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-17-5-7-18(8-6-17)20-15-21(22-4-3-11-32-22)28(26-20)25(29)16-27(2)35(30,31)19-9-10-23-24(14-19)34-13-12-33-23/h3-11,14,21H,12-13,15-16H2,1-2H3.

What are the key properties of N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 495.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 4848133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).