2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide

C27H28FN3O5S — CID 30272543

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide (PubChem CID 30272543) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
• PubChem CID: 30272543
• Molecular Formula: C27H28FN3O5S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.17
• IUPAC Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
• SMILES: O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(N2CCCC2)cc1
• InChI: InChI=1S/C27H28FN3O5S/c28-21-4-3-5-23(16-21)31(37(33,34)24-10-11-25-26(17-24)36-15-14-35-25)19-27(32)29-18-20-6-8-22(9-7-20)30-12-1-2-13-30/h3-11,16-17H,1-2,12-15,18-19H2,(H,29,32)
• InChIKey: YEDUEKCOOPWBAM-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?

The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide (CID 30272543) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?

The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide is O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(N2CCCC2)cc1.

What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?

The InChIKey is YEDUEKCOOPWBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c28-21-4-3-5-23(16-21)31(37(33,34)24-10-11-25-26(17-24)36-15-14-35-25)19-27(32)29-18-20-6-8-22(9-7-20)30-12-1-2-13-30/h3-11,16-17H,1-2,12-15,18-19H2,(H,29,32).

What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide has a molecular weight of 525.60 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 30272543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).