2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid

C25H27NO5S — CID 69103724

IUPAC2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
SMILESCCS(=O)(=O)c1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C25H27NO5S/c1-2-32(30,31)24-16-21(12-13-22(24)25(28)29)19-10-8-18(9-11-19)14-15-26-17-23(27)20-6-4-3-5-7-20/h3-13,16,23,26-27H,2,14-15,17H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyNSFKSKBKEIORNS-HSZRJFAPSA-N
MW453.56 g/mol
LogP3.71
Rot. Bonds10

About 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid

2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (PubChem CID 69103724) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
PubChem CID69103724
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
SMILESCCS(=O)(=O)c1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C25H27NO5S/c1-2-32(30,31)24-16-21(12-13-22(24)25(28)29)19-10-8-18(9-11-19)14-15-26-17-23(27)20-6-4-3-5-7-20/h3-13,16,23,26-27H,2,14-15,17H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyNSFKSKBKEIORNS-HSZRJFAPSA-N
XLogP3.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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]-2-propan-2-ylsulfonylbenzoic acid
CID 24823627
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

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (CID 69103724) is 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is CCS(=O)(=O)c1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The InChIKey is NSFKSKBKEIORNS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-2-32(30,31)24-16-21(12-13-22(24)25(28)29)19-10-8-18(9-11-19)14-15-26-17-23(27)20-6-4-3-5-7-20/h3-13,16,23,26-27H,2,14-15,17H2,1H3,(H,28,29)/t23-/m1/s1.
What are the key properties of 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid has a molecular weight of 453.56 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 69103724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).