4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide

C28H34N4O6S — CID 87937669

About 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide

4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide (PubChem CID 87937669) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide
• PubChem CID: 87937669
• Molecular Formula: C28H34N4O6S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide
• SMILES: CS(=O)(=O)Nc1cc([C@H](O)CNC2CCN(c3ccc(C(=O)NOCc4ccccc4)cc3)CC2)ccc1O
• InChI: InChI=1S/C28H34N4O6S/c1-39(36,37)31-25-17-22(9-12-26(25)33)27(34)18-29-23-13-15-32(16-14-23)24-10-7-21(8-11-24)28(35)30-38-19-20-5-3-2-4-6-20/h2-12,17,23,27,29,31,33-34H,13-16,18-19H2,1H3,(H,30,35)/t27-/m1/s1
• InChIKey: AGKISVNTRULADP-HHHXNRCGSA-N
• XLogP: 2.92
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide?

The IUPAC name of 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide (CID 87937669) is 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide.

What is the SMILES notation for 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide?

The canonical SMILES for 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide is CS(=O)(=O)Nc1cc([C@H](O)CNC2CCN(c3ccc(C(=O)NOCc4ccccc4)cc3)CC2)ccc1O.

What is the InChIKey of 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide?

The InChIKey is AGKISVNTRULADP-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-39(36,37)31-25-17-22(9-12-26(25)33)27(34)18-29-23-13-15-32(16-14-23)24-10-7-21(8-11-24)28(35)30-38-19-20-5-3-2-4-6-20/h2-12,17,23,27,29,31,33-34H,13-16,18-19H2,1H3,(H,30,35)/t27-/m1/s1.

What are the key properties of 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide?

4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide has a molecular weight of 554.67 g/mol, XLogP of 2.92, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide is sourced from PubChem (CID 87937669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).