4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide

C28H35N3O5S — CID 69102604

About 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide

4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide (PubChem CID 69102604) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
• PubChem CID: 69102604
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
• SMILES: CC(C)Cc1cc(-c2ccc(OCCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C28H35N3O5S/c1-19(2)16-23-17-22(8-13-26(23)28(33)31-37(3,34)35)20-6-11-25(12-7-20)36-15-14-30-18-27(32)21-4-9-24(29)10-5-21/h4-13,17,19,27,30,32H,14-16,18,29H2,1-3H3,(H,31,33)/t27-/m0/s1
• InChIKey: YNYDYXUASAGITP-MHZLTWQESA-N
• XLogP: 3.53
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide?

The IUPAC name of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide (CID 69102604) is 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide.

What is the SMILES notation for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide?

The canonical SMILES for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide is CC(C)Cc1cc(-c2ccc(OCCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(C)(=O)=O.

What is the InChIKey of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide?

The InChIKey is YNYDYXUASAGITP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-19(2)16-23-17-22(8-13-26(23)28(33)31-37(3,34)35)20-6-11-25(12-7-20)36-15-14-30-18-27(32)21-4-9-24(29)10-5-21/h4-13,17,19,27,30,32H,14-16,18,29H2,1-3H3,(H,31,33)/t27-/m0/s1.

What are the key properties of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide?

4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide has a molecular weight of 525.67 g/mol, XLogP of 3.53, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide is sourced from PubChem (CID 69102604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).