ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate

C24H25ClN2O5S — CID 91186396

IUPACethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)c2ccc(CCNCC(O)c3cccc(Cl)c3)cc2)nc1
InChIInChI=1S/C24H25ClN2O5S/c1-2-32-24(29)19-8-11-23(27-15-19)33(30,31)21-9-6-17(7-10-21)12-13-26-16-22(28)18-4-3-5-20(25)14-18/h3-11,14-15,22,26,28H,2,12-13,16H2,1H3
InChIKeyIZQWUGAKLCXXGR-UHFFFAOYSA-N
MW488.99 g/mol
LogP3.61
Rot. Bonds10

About ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate

ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate (PubChem CID 91186396) has the molecular formula C24H25ClN2O5S and a molecular weight of 488.99 g/mol. Its IUPAC name is ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate
PubChem CID91186396
Molecular FormulaC24H25ClN2O5S
Molecular Weight488.99 g/mol
Exact Mass488.12
IUPAC Nameethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)c2ccc(CCNCC(O)c3cccc(Cl)c3)cc2)nc1
InChIInChI=1S/C24H25ClN2O5S/c1-2-32-24(29)19-8-11-23(27-15-19)33(30,31)21-9-6-17(7-10-21)12-13-26-16-22(28)18-4-3-5-20(25)14-18/h3-11,14-15,22,26,28H,2,12-13,16H2,1H3
InChIKeyIZQWUGAKLCXXGR-UHFFFAOYSA-N
XLogP3.61
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate with MolForge

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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
ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
CID 90802271
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate
CID 14368687
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid
CID 10458239
tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90693156
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide
CID 11577015
[2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate
CID 91206606
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
CID 24824227

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate (CID 91186396) is ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)c2ccc(CCNCC(O)c3cccc(Cl)c3)cc2)nc1.
What is the InChIKey of ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate?
The InChIKey is IZQWUGAKLCXXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S/c1-2-32-24(29)19-8-11-23(27-15-19)33(30,31)21-9-6-17(7-10-21)12-13-26-16-22(28)18-4-3-5-20(25)14-18/h3-11,14-15,22,26,28H,2,12-13,16H2,1H3.
What are the key properties of ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate?
ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate has a molecular weight of 488.99 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate is sourced from PubChem (CID 91186396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).