2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C21H23NO7S — CID 170016679

About 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 170016679) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 170016679
• Molecular Formula: C21H23NO7S
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.12
• IUPAC Name: 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CC(C)S(=O)Nc1cc(COc2ccc3c(c2)OCC3CC(=O)O)c2c(c1)OCO2
• InChI: InChI=1S/C21H23NO7S/c1-12(2)30(25)22-15-5-14(21-19(7-15)28-11-29-21)10-26-16-3-4-17-13(6-20(23)24)9-27-18(17)8-16/h3-5,7-8,12-13,22H,6,9-11H2,1-2H3,(H,23,24)
• InChIKey: JZWRQJJKUSNFOO-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 170016679) is 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)S(=O)Nc1cc(COc2ccc3c(c2)OCC3CC(=O)O)c2c(c1)OCO2.

What is the InChIKey of 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is JZWRQJJKUSNFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-12(2)30(25)22-15-5-14(21-19(7-15)28-11-29-21)10-26-16-3-4-17-13(6-20(23)24)9-27-18(17)8-16/h3-5,7-8,12-13,22H,6,9-11H2,1-2H3,(H,23,24).

What are the key properties of 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 433.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 170016679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).