2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride

C24H25Cl2NO4S — CID 69057588

IUPAC2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccc(Sc2ccc(CCNC[C@@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C24H24ClNO4S.ClH/c25-19-3-1-2-18(14-19)23(27)15-26-13-12-17-4-8-21(9-5-17)31-22-10-6-20(7-11-22)30-16-24(28)29;/h1-11,14,23,26-27H,12-13,15-16H2,(H,28,29);1H/t23-;/m1./s1
InChIKeyUFXHMCOQTXMYFU-GNAFDRTKSA-N
MW494.44 g/mol
LogP5.24
Rot. Bonds11

About 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride

2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride (PubChem CID 69057588) has the molecular formula C24H25Cl2NO4S and a molecular weight of 494.44 g/mol. Its IUPAC name is 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
PubChem CID69057588
Molecular FormulaC24H25Cl2NO4S
Molecular Weight494.44 g/mol
Exact Mass493.09
IUPAC Name2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccc(Sc2ccc(CCNC[C@@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C24H24ClNO4S.ClH/c25-19-3-1-2-18(14-19)23(27)15-26-13-12-17-4-8-21(9-5-17)31-22-10-6-20(7-11-22)30-16-24(28)29;/h1-11,14,23,26-27H,12-13,15-16H2,(H,28,29);1H/t23-;/m1./s1
InChIKeyUFXHMCOQTXMYFU-GNAFDRTKSA-N
XLogP5.24
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride with MolForge

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Related Compounds

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
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
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
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetamide;hydrochloride
CID 67791193
2-[[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 15718634
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride (CID 69057588) is 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride is Cl.O=C(O)COc1ccc(Sc2ccc(CCNC[C@@H](O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride?
The InChIKey is UFXHMCOQTXMYFU-GNAFDRTKSA-N. The full InChI is InChI=1S/C24H24ClNO4S.ClH/c25-19-3-1-2-18(14-19)23(27)15-26-13-12-17-4-8-21(9-5-17)31-22-10-6-20(7-11-22)30-16-24(28)29;/h1-11,14,23,26-27H,12-13,15-16H2,(H,28,29);1H/t23-;/m1./s1.
What are the key properties of 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride?
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride has a molecular weight of 494.44 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 69057588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).