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

C32H40N2O5S — CID 67058877

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

3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid (PubChem CID 67058877) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is 3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid
• PubChem CID: 67058877
• Molecular Formula: C32H40N2O5S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.27
• IUPAC Name: 3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid
• SMILES: CCc1c(C(=O)O)cccc1-c1cccc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)c1
• InChI: InChI=1S/C32H40N2O5S/c1-5-28-29(14-9-15-30(28)31(36)37)25-12-8-13-27(18-25)40(38,39)34(4)21-26(35)20-33-32(2,3)19-22-16-23-10-6-7-11-24(23)17-22/h6-15,18,22,26,33,35H,5,16-17,19-21H2,1-4H3,(H,36,37)
• InChIKey: MQTLIEZNQLRRJM-UHFFFAOYSA-N
• XLogP: 4.77
• 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	564.75
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid (CID 67058877) is 3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid.

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

The canonical SMILES for 3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid is CCc1c(C(=O)O)cccc1-c1cccc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)c1.

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

The InChIKey is MQTLIEZNQLRRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-5-28-29(14-9-15-30(28)31(36)37)25-12-8-13-27(18-25)40(38,39)34(4)21-26(35)20-33-32(2,3)19-22-16-23-10-6-7-11-24(23)17-22/h6-15,18,22,26,33,35H,5,16-17,19-21H2,1-4H3,(H,36,37).

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

3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid has a molecular weight of 564.75 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid is sourced from PubChem (CID 67058877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).