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

C25H26ClNO6S — CID 90768243

IUPACmethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)c2ccc(CCNCC(O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C25H26ClNO6S/c1-32-25(29)17-33-21-7-11-23(12-8-21)34(30,31)22-9-5-18(6-10-22)13-14-27-16-24(28)19-3-2-4-20(26)15-19/h2-12,15,24,27-28H,13-14,16-17H2,1H3
InChIKeyHGLRKLXSMVPBDZ-UHFFFAOYSA-N
MW504.00 g/mol
LogP3.59
Rot. Bonds11

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

methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate (PubChem CID 90768243) has the molecular formula C25H26ClNO6S and a molecular weight of 504.00 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
PubChem CID90768243
Molecular FormulaC25H26ClNO6S
Molecular Weight504.00 g/mol
Exact Mass503.12
IUPAC Namemethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)c2ccc(CCNCC(O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C25H26ClNO6S/c1-32-25(29)17-33-21-7-11-23(12-8-21)34(30,31)22-9-5-18(6-10-22)13-14-27-16-24(28)19-3-2-4-20(26)15-19/h2-12,15,24,27-28H,13-14,16-17H2,1H3
InChIKeyHGLRKLXSMVPBDZ-UHFFFAOYSA-N
XLogP3.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90693156
ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate
CID 91057604
2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
CID 24824227
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride
CID 69055300
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
CID 69057588
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide
CID 11577015
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid
CID 10458239
[2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate
CID 91206606
2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate
CID 70472638
ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
CID 90802271
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate
CID 91186396

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate (CID 90768243) is methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)c2ccc(CCNCC(O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?
The InChIKey is HGLRKLXSMVPBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6S/c1-32-25(29)17-33-21-7-11-23(12-8-21)34(30,31)22-9-5-18(6-10-22)13-14-27-16-24(28)19-3-2-4-20(26)15-19/h2-12,15,24,27-28H,13-14,16-17H2,1H3.
What are the key properties of methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate has a molecular weight of 504.00 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate is sourced from PubChem (CID 90768243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).