5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide

C24H25ClN2O6S — CID 11577015

About 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide

5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide (PubChem CID 11577015) has the molecular formula C24H25ClN2O6S and a molecular weight of 504.99 g/mol. Its IUPAC name is 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide
• PubChem CID: 11577015
• Molecular Formula: C24H25ClN2O6S
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.11
• IUPAC Name: 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide
• SMILES: COc1cc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc(C(N)=O)c1O
• InChI: InChI=1S/C24H25ClN2O6S/c1-33-22-13-19(12-20(23(22)29)24(26)30)34(31,32)18-7-5-15(6-8-18)9-10-27-14-21(28)16-3-2-4-17(25)11-16/h2-8,11-13,21,27-29H,9-10,14H2,1H3,(H2,26,30)/t21-/m0/s1
• InChIKey: KBEGWBBJCAZIGV-NRFANRHFSA-N
• XLogP: 2.85
• TPSA: 138.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide?

The IUPAC name of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide (CID 11577015) is 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide.

What is the SMILES notation for 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide?

The canonical SMILES for 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide is COc1cc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc(C(N)=O)c1O.

What is the InChIKey of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide?

The InChIKey is KBEGWBBJCAZIGV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25ClN2O6S/c1-33-22-13-19(12-20(23(22)29)24(26)30)34(31,32)18-7-5-15(6-8-18)9-10-27-14-21(28)16-3-2-4-17(25)11-16/h2-8,11-13,21,27-29H,9-10,14H2,1H3,(H2,26,30)/t21-/m0/s1.

What are the key properties of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide?

5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide has a molecular weight of 504.99 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 11577015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).