5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide

C36H34ClN3O5S — CID 87968113

About 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide

5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide (PubChem CID 87968113) has the molecular formula C36H34ClN3O5S and a molecular weight of 656.20 g/mol. Its IUPAC name is 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide
• PubChem CID: 87968113
• Molecular Formula: C36H34ClN3O5S
• Molecular Weight: 656.20 g/mol
• Exact Mass: 655.19
• IUPAC Name: 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide
• SMILES: NC(=O)c1cc(S(=O)(=O)c2ccc(CCN(Cc3ccccc3)C[C@@H](O)c3ccc(Cl)nc3)cc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H34ClN3O5S/c37-35-18-13-29(22-39-35)33(41)24-40(23-27-7-3-1-4-8-27)20-19-26-11-14-30(15-12-26)46(43,44)31-16-17-34(32(21-31)36(38)42)45-25-28-9-5-2-6-10-28/h1-18,21-22,33,41H,19-20,23-25H2,(H2,38,42)/t33-/m1/s1
• InChIKey: YCIBBMBDVYPTKS-MGBGTMOVSA-N
• XLogP: 6.02
• TPSA: 122.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.20
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide?

The IUPAC name of 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide (CID 87968113) is 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide.

What is the SMILES notation for 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide?

The canonical SMILES for 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide is NC(=O)c1cc(S(=O)(=O)c2ccc(CCN(Cc3ccccc3)C[C@@H](O)c3ccc(Cl)nc3)cc2)ccc1OCc1ccccc1.

What is the InChIKey of 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide?

The InChIKey is YCIBBMBDVYPTKS-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H34ClN3O5S/c37-35-18-13-29(22-39-35)33(41)24-40(23-27-7-3-1-4-8-27)20-19-26-11-14-30(15-12-26)46(43,44)31-16-17-34(32(21-31)36(38)42)45-25-28-9-5-2-6-10-28/h1-18,21-22,33,41H,19-20,23-25H2,(H2,38,42)/t33-/m1/s1.

What are the key properties of 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide?

5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide has a molecular weight of 656.20 g/mol, XLogP of 6.02, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide is sourced from PubChem (CID 87968113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).