2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid

C31H37FN2O5S — CID 67059019

About 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid

2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid (PubChem CID 67059019) has the molecular formula C31H37FN2O5S and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid
• PubChem CID: 67059019
• Molecular Formula: C31H37FN2O5S
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.24
• IUPAC Name: 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid
• SMILES: CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(F)cc2CC(=O)O)c1
• InChI: InChI=1S/C31H37FN2O5S/c1-31(2,18-21-13-22-7-4-5-8-23(22)14-21)33-19-27(35)20-34(3)40(38,39)28-10-6-9-24(16-28)29-12-11-26(32)15-25(29)17-30(36)37/h4-12,15-16,21,27,33,35H,13-14,17-20H2,1-3H3,(H,36,37)
• InChIKey: BPIMNYHWYXKJFR-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid?

The IUPAC name of 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid (CID 67059019) is 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid.

What is the SMILES notation for 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid?

The canonical SMILES for 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(F)cc2CC(=O)O)c1.

What is the InChIKey of 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid?

The InChIKey is BPIMNYHWYXKJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O5S/c1-31(2,18-21-13-22-7-4-5-8-23(22)14-21)33-19-27(35)20-34(3)40(38,39)28-10-6-9-24(16-28)29-12-11-26(32)15-25(29)17-30(36)37/h4-12,15-16,21,27,33,35H,13-14,17-20H2,1-3H3,(H,36,37).

What are the key properties of 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid?

2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid has a molecular weight of 568.71 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 67059019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).