2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C27H26N4O6S — CID 1287531

About 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 1287531) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• PubChem CID: 1287531
• Molecular Formula: C27H26N4O6S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.16
• IUPAC Name: 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• SMILES: Cc1c(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H26N4O6S/c1-19-26(27(33)31(29(19)2)20-9-5-3-6-10-20)28-25(32)18-30(38(34,35)22-11-7-4-8-12-22)21-13-14-23-24(17-21)37-16-15-36-23/h3-14,17H,15-16,18H2,1-2H3,(H,28,32)
• InChIKey: FLYHMCGJMCILNO-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 1287531) is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The InChIKey is FLYHMCGJMCILNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6S/c1-19-26(27(33)31(29(19)2)20-9-5-3-6-10-20)28-25(32)18-30(38(34,35)22-11-7-4-8-12-22)21-13-14-23-24(17-21)37-16-15-36-23/h3-14,17H,15-16,18H2,1-2H3,(H,28,32).

What are the key properties of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 534.59 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 1287531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).