4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid

C26H29NO5S — CID 24823627

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid
SMILESCC(C)S(=O)(=O)c1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H29NO5S/c1-18(2)33(31,32)25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyRQBAOGFNBSYIMT-DEOSSOPVSA-N
MW467.59 g/mol
LogP4.10
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid (PubChem CID 24823627) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid
PubChem CID24823627
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid
SMILESCC(C)S(=O)(=O)c1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H29NO5S/c1-18(2)33(31,32)25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyRQBAOGFNBSYIMT-DEOSSOPVSA-N
XLogP4.10
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-(isopropylthio)biphenyl-4-carboxylic acid
CID 11453340
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;hydrochloride
CID 42626404
2-cyclohexylsulfanyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
CID 42639490
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride
CID 42639488
4''-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-3-(isopropylsulfanyl)-N-(methylsulfonyl)biphenyl-4-carboxamide Hydrochloride
CID 11352782
4-ethylsulfonyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51098754
4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide
CID 72813142
4''-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-N-(methylsulfonyl)-3-(propylsulfanyl)biphenyl-4-carboxamide Hydrochloride
CID 42639489
3-(Cyclohexylsulfanyl)-4''-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}-ethyl)-N-(methylsulfonyl)biphenyl-4-carboxamide Hydrochloride
CID 42639491
2-fluoro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 59162215
3-fluoro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 59162346
4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 59162552

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid (CID 24823627) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid is CC(C)S(=O)(=O)c1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
The InChIKey is RQBAOGFNBSYIMT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-18(2)33(31,32)25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30)/t24-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid has a molecular weight of 467.59 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid is sourced from PubChem (CID 24823627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).