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

C30H34Cl2N2O5S — CID 67059242

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

3-[3,5-dichloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (PubChem CID 67059242) has the molecular formula C30H34Cl2N2O5S and a molecular weight of 605.58 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[[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-[3,5-dichloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
• PubChem CID: 67059242
• Molecular Formula: C30H34Cl2N2O5S
• Molecular Weight: 605.58 g/mol
• Exact Mass: 604.16
• IUPAC Name: 3-[3,5-dichloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
• SMILES: CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1c(Cl)cc(-c2cccc(C(=O)O)c2)cc1Cl
• InChI: InChI=1S/C30H34Cl2N2O5S/c1-30(2,16-19-11-20-7-4-5-8-21(20)12-19)33-17-25(35)18-34(3)40(38,39)28-26(31)14-24(15-27(28)32)22-9-6-10-23(13-22)29(36)37/h4-10,13-15,19,25,33,35H,11-12,16-18H2,1-3H3,(H,36,37)
• InChIKey: CNUVCPXWIVVAPM-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[[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-[3,5-dichloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (CID 67059242) is 3-[3,5-dichloro-4-[[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-[3,5-dichloro-4-[[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-[3,5-dichloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1c(Cl)cc(-c2cccc(C(=O)O)c2)cc1Cl.

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

The InChIKey is CNUVCPXWIVVAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O5S/c1-30(2,16-19-11-20-7-4-5-8-21(20)12-19)33-17-25(35)18-34(3)40(38,39)28-26(31)14-24(15-27(28)32)22-9-6-10-23(13-22)29(36)37/h4-10,13-15,19,25,33,35H,11-12,16-18H2,1-3H3,(H,36,37).

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

3-[3,5-dichloro-4-[[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 605.58 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dichloro-4-[[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 67059242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).