[2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate

C26H27Cl2NO6S — CID 91206606

IUPAC[2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1Cl
InChIInChI=1S/C26H27Cl2NO6S/c1-2-4-26(31)35-34-25-12-11-22(16-23(25)28)36(32,33)21-9-7-18(8-10-21)13-14-29-17-24(30)19-5-3-6-20(27)15-19/h3,5-12,15-16,24,29-30H,2,4,13-14,17H2,1H3/t24-/m0/s1
InChIKeySIXOHZMTJSFQDJ-DEOSSOPVSA-N
MW552.48 g/mol
LogP5.33
Rot. Bonds12

About [2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate

[2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate (PubChem CID 91206606) has the molecular formula C26H27Cl2NO6S and a molecular weight of 552.48 g/mol. Its IUPAC name is [2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate.

Molecular Properties

Compound Name[2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate
PubChem CID91206606
Molecular FormulaC26H27Cl2NO6S
Molecular Weight552.48 g/mol
Exact Mass551.09
IUPAC Name[2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1Cl
InChIInChI=1S/C26H27Cl2NO6S/c1-2-4-26(31)35-34-25-12-11-22(16-23(25)28)36(32,33)21-9-7-18(8-10-21)13-14-29-17-24(30)19-5-3-6-20(27)15-19/h3,5-12,15-16,24,29-30H,2,4,13-14,17H2,1H3/t24-/m0/s1
InChIKeySIXOHZMTJSFQDJ-DEOSSOPVSA-N
XLogP5.33
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate
CID 91057604
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90693156
ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
CID 90802271
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid
CID 10458239
sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride
CID 173221475
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide
CID 11577015
ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate
CID 91186396
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate
CID 91274737

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate?
The IUPAC name of [2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate (CID 91206606) is [2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate.
What is the SMILES notation for [2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate?
The canonical SMILES for [2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate is CCCC(=O)OOc1ccc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1Cl.
What is the InChIKey of [2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate?
The InChIKey is SIXOHZMTJSFQDJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27Cl2NO6S/c1-2-4-26(31)35-34-25-12-11-22(16-23(25)28)36(32,33)21-9-7-18(8-10-21)13-14-29-17-24(30)19-5-3-6-20(27)15-19/h3,5-12,15-16,24,29-30H,2,4,13-14,17H2,1H3/t24-/m0/s1.
What are the key properties of [2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate?
[2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate has a molecular weight of 552.48 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate is sourced from PubChem (CID 91206606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).