N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide

C24H20FN3O8S — CID 2355278

About N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide (PubChem CID 2355278) has the molecular formula C24H20FN3O8S and a molecular weight of 529.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide
• PubChem CID: 2355278
• Molecular Formula: C24H20FN3O8S
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.10
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide
• SMILES: O=C(CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H20FN3O8S/c25-15-1-5-18(6-2-15)37(31,32)28(11-23(29)26-16-3-7-19-21(9-16)35-13-33-19)12-24(30)27-17-4-8-20-22(10-17)36-14-34-20/h1-10H,11-14H2,(H,26,29)(H,27,30)
• InChIKey: QDSQSJICNYSUCF-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide (CID 2355278) is N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide is O=C(CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide?

The InChIKey is QDSQSJICNYSUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O8S/c25-15-1-5-18(6-2-15)37(31,32)28(11-23(29)26-16-3-7-19-21(9-16)35-13-33-19)12-24(30)27-17-4-8-20-22(10-17)36-14-34-20/h1-10H,11-14H2,(H,26,29)(H,27,30).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide has a molecular weight of 529.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 2355278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).