ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate

C27H30ClNO6S — CID 91057604

About ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate

ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate (PubChem CID 91057604) has the molecular formula C27H30ClNO6S and a molecular weight of 532.06 g/mol. Its IUPAC name is ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate
• PubChem CID: 91057604
• Molecular Formula: C27H30ClNO6S
• Molecular Weight: 532.06 g/mol
• Exact Mass: 531.15
• IUPAC Name: ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1C
• InChI: InChI=1S/C27H30ClNO6S/c1-3-34-27(31)18-35-26-12-11-24(15-19(26)2)36(32,33)23-9-7-20(8-10-23)13-14-29-17-25(30)21-5-4-6-22(28)16-21/h4-12,15-16,25,29-30H,3,13-14,17-18H2,1-2H3/t25-/m0/s1
• InChIKey: KKSLREZQHGTAQZ-VWLOTQADSA-N
• XLogP: 4.29
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.06
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
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 ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate (CID 91057604) is ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1C.

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

The InChIKey is KKSLREZQHGTAQZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30ClNO6S/c1-3-34-27(31)18-35-26-12-11-24(15-19(26)2)36(32,33)23-9-7-20(8-10-23)13-14-29-17-25(30)21-5-4-6-22(28)16-21/h4-12,15-16,25,29-30H,3,13-14,17-18H2,1-2H3/t25-/m0/s1.

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

ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate has a molecular weight of 532.06 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate is sourced from PubChem (CID 91057604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).