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

C31H38ClN3O5S — CID 59162370

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

2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid (PubChem CID 59162370) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid
• PubChem CID: 59162370
• Molecular Formula: C31H38ClN3O5S
• Molecular Weight: 600.18 g/mol
• Exact Mass: 599.22
• IUPAC Name: 2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid
• SMILES: CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(NCC(=O)O)c(Cl)c2)c1
• InChI: InChI=1S/C31H38ClN3O5S/c1-31(2,17-21-13-22-7-4-5-8-23(22)14-21)34-18-26(36)20-35(3)41(39,40)27-10-6-9-24(15-27)25-11-12-29(28(32)16-25)33-19-30(37)38/h4-12,15-16,21,26,33-34,36H,13-14,17-20H2,1-3H3,(H,37,38)/t26-/m1/s1
• InChIKey: UDVYHLYSCMOYMA-AREMUKBSSA-N
• XLogP: 4.66
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.18
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid (CID 59162370) is 2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid.

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

The canonical SMILES for 2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(NCC(=O)O)c(Cl)c2)c1.

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

The InChIKey is UDVYHLYSCMOYMA-AREMUKBSSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-31(2,17-21-13-22-7-4-5-8-23(22)14-21)34-18-26(36)20-35(3)41(39,40)27-10-6-9-24(15-27)25-11-12-29(28(32)16-25)33-19-30(37)38/h4-12,15-16,21,26,33-34,36H,13-14,17-20H2,1-3H3,(H,37,38)/t26-/m1/s1.

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

2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid has a molecular weight of 600.18 g/mol, XLogP of 4.66, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid is sourced from PubChem (CID 59162370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).