4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid

C28H22F2N2O6S — CID 11983384

About 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid

4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid (PubChem CID 11983384) has the molecular formula C28H22F2N2O6S and a molecular weight of 552.56 g/mol. Its IUPAC name is 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid
• PubChem CID: 11983384
• Molecular Formula: C28H22F2N2O6S
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.12
• IUPAC Name: 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2cc3c(cc2N(Cc2ccccn2)S(=O)(=O)c2cc(F)cc(F)c2)OCC3)cc1
• InChI: InChI=1S/C28H22F2N2O6S/c29-21-12-22(30)14-24(13-21)39(35,36)32(16-23-3-1-2-9-31-23)25-15-26-20(8-10-37-26)11-27(25)38-17-18-4-6-19(7-5-18)28(33)34/h1-7,9,11-15H,8,10,16-17H2,(H,33,34)
• InChIKey: QXVNUTICTWEMOM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid?

The IUPAC name of 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid (CID 11983384) is 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid.

What is the SMILES notation for 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid?

The canonical SMILES for 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2cc3c(cc2N(Cc2ccccn2)S(=O)(=O)c2cc(F)cc(F)c2)OCC3)cc1.

What is the InChIKey of 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid?

The InChIKey is QXVNUTICTWEMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N2O6S/c29-21-12-22(30)14-24(13-21)39(35,36)32(16-23-3-1-2-9-31-23)25-15-26-20(8-10-37-26)11-27(25)38-17-18-4-6-19(7-5-18)28(33)34/h1-7,9,11-15H,8,10,16-17H2,(H,33,34).

What are the key properties of 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid?

4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid has a molecular weight of 552.56 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 11983384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).