2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid

C31H36F2N2O5S — CID 67439284

About 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid

2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid (PubChem CID 67439284) has the molecular formula C31H36F2N2O5S and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid
• PubChem CID: 67439284
• Molecular Formula: C31H36F2N2O5S
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid
• SMILES: CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(F)c(-c2ccc(CC(=O)O)cc2)cc1F
• InChI: InChI=1S/C31H36F2N2O5S/c1-31(2,17-21-12-23-6-4-5-7-24(23)13-21)34-18-25(36)19-35(3)41(39,40)29-16-27(32)26(15-28(29)33)22-10-8-20(9-11-22)14-30(37)38/h4-11,15-16,21,25,34,36H,12-14,17-19H2,1-3H3,(H,37,38)
• InChIKey: NHJLWSFJQZCUQW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid (CID 67439284) is 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(F)c(-c2ccc(CC(=O)O)cc2)cc1F.

What is the InChIKey of 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid?

The InChIKey is NHJLWSFJQZCUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O5S/c1-31(2,17-21-12-23-6-4-5-7-24(23)13-21)34-18-25(36)19-35(3)41(39,40)29-16-27(32)26(15-28(29)33)22-10-8-20(9-11-22)14-30(37)38/h4-11,15-16,21,25,34,36H,12-14,17-19H2,1-3H3,(H,37,38).

What are the key properties of 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid?

2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid has a molecular weight of 586.70 g/mol, XLogP of 4.41, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]acetic acid is sourced from PubChem (CID 67439284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).