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

C30H36N2O5S — CID 59162117

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

3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (PubChem CID 59162117) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
• PubChem CID: 59162117
• Molecular Formula: C30H36N2O5S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.23
• IUPAC Name: 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
• SMILES: CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C30H36N2O5S/c1-30(2,18-21-14-22-8-4-5-9-23(22)15-21)31-19-27(33)20-32(3)38(36,37)28-13-7-11-25(17-28)24-10-6-12-26(16-24)29(34)35/h4-13,16-17,21,27,31,33H,14-15,18-20H2,1-3H3,(H,34,35)/t27-/m1/s1
• InChIKey: UMNSBXXDPUBNBN-HHHXNRCGSA-N
• XLogP: 4.21
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (CID 59162117) is 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.

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

The canonical SMILES for 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1.

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

The InChIKey is UMNSBXXDPUBNBN-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-30(2,18-21-14-22-8-4-5-9-23(22)15-21)31-19-27(33)20-32(3)38(36,37)28-13-7-11-25(17-28)24-10-6-12-26(16-24)29(34)35/h4-13,16-17,21,27,31,33H,14-15,18-20H2,1-3H3,(H,34,35)/t27-/m1/s1.

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

3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid has a molecular weight of 536.69 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 59162117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).