tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate

C28H32ClNO6S — CID 90693156

About tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate

tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate (PubChem CID 90693156) has the molecular formula C28H32ClNO6S and a molecular weight of 546.09 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
• PubChem CID: 90693156
• Molecular Formula: C28H32ClNO6S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.16
• IUPAC Name: tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
• SMILES: CC(C)(C)OC(=O)COc1ccc(S(=O)(=O)c2ccc(CCNCC(O)c3cccc(Cl)c3)cc2)cc1
• InChI: InChI=1S/C28H32ClNO6S/c1-28(2,3)36-27(32)19-35-23-9-13-25(14-10-23)37(33,34)24-11-7-20(8-12-24)15-16-30-18-26(31)21-5-4-6-22(29)17-21/h4-14,17,26,30-31H,15-16,18-19H2,1-3H3
• InChIKey: RQKVNJBCIDZFOT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	4.76
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 tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?

The IUPAC name of tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate (CID 90693156) is tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?

The canonical SMILES for tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(S(=O)(=O)c2ccc(CCNCC(O)c3cccc(Cl)c3)cc2)cc1.

What is the InChIKey of tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?

The InChIKey is RQKVNJBCIDZFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO6S/c1-28(2,3)36-27(32)19-35-23-9-13-25(14-10-23)37(33,34)24-11-7-20(8-12-24)15-16-30-18-26(31)21-5-4-6-22(29)17-21/h4-14,17,26,30-31H,15-16,18-19H2,1-3H3.

What are the key properties of tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?

tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate has a molecular weight of 546.09 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate is sourced from PubChem (CID 90693156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).