4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide

C30H38N2O5S — CID 69103728

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide (PubChem CID 69103728) has the molecular formula C30H38N2O5S and a molecular weight of 538.71 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide
• PubChem CID: 69103728
• Molecular Formula: C30H38N2O5S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.25
• IUPAC Name: 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide
• SMILES: CC(C)CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC(C)C
• InChI: InChI=1S/C30H38N2O5S/c1-21(2)20-38(35,36)32-30(34)27-15-14-26(18-29(27)37-22(3)4)24-12-10-23(11-13-24)16-17-31-19-28(33)25-8-6-5-7-9-25/h5-15,18,21-22,28,31,33H,16-17,19-20H2,1-4H3,(H,32,34)/t28-/m0/s1
• InChIKey: XDOLFKVEMGTCJY-NDEPHWFRSA-N
• XLogP: 4.72
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide?

The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide (CID 69103728) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide.

What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide?

The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide is CC(C)CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC(C)C.

What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide?

The InChIKey is XDOLFKVEMGTCJY-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H38N2O5S/c1-21(2)20-38(35,36)32-30(34)27-15-14-26(18-29(27)37-22(3)4)24-12-10-23(11-13-24)16-17-31-19-28(33)25-8-6-5-7-9-25/h5-15,18,21-22,28,31,33H,16-17,19-20H2,1-4H3,(H,32,34)/t28-/m0/s1.

What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide?

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide has a molecular weight of 538.71 g/mol, XLogP of 4.72, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide is sourced from PubChem (CID 69103728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).