[4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate

C22H23NO4S — CID 87367120

IUPAC[4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate
SMILESCC(NC[C@H](O)c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H23NO4S/c1-17(18-8-4-2-5-9-18)23-16-22(24)19-12-14-20(15-13-19)27-28(25,26)21-10-6-3-7-11-21/h2-15,17,22-24H,16H2,1H3/t17?,22-/m0/s1
InChIKeyYIQHGBZUSYJICZ-UGNFMNBCSA-N
MW397.50 g/mol
LogP3.84
Rot. Bonds8

About [4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate

[4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate (PubChem CID 87367120) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate
PubChem CID87367120
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name[4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate
SMILESCC(NC[C@H](O)c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H23NO4S/c1-17(18-8-4-2-5-9-18)23-16-22(24)19-12-14-20(15-13-19)27-28(25,26)21-10-6-3-7-11-21/h2-15,17,22-24H,16H2,1H3/t17?,22-/m0/s1
InChIKeyYIQHGBZUSYJICZ-UGNFMNBCSA-N
XLogP3.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate
CID 87367432
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 87367413
1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)ethanol
CID 110896898
1-(4-methoxyphenyl)-2-(1-phenylethylamino)ethanol
CID 60766376
(1S)-1-phenyl-2-(1-phenylethylamino)ethanol
CID 70464051
1-phenyl-2-(1-phenylethylamino)ethanol
CID 4665183
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 90688320
1-phenyl-2-[1-(4-propan-2-ylphenyl)ethylamino]ethanol
CID 43388825
N,N-diethyl-4-[1-[(2-hydroxy-2-phenylethyl)amino]ethyl]benzenesulfonamide
CID 42937239
1-(4-chlorophenyl)-2-[[(1R)-1-phenylethyl]amino]ethanol
CID 78953095
(1S)-1-(4-fluorophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 15983832
(1S)-1-phenyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]ethanol
CID 93032010

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate (CID 87367120) is [4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate is CC(NC[C@H](O)c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate?
The InChIKey is YIQHGBZUSYJICZ-UGNFMNBCSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-17(18-8-4-2-5-9-18)23-16-22(24)19-12-14-20(15-13-19)27-28(25,26)21-10-6-3-7-11-21/h2-15,17,22-24H,16H2,1H3/t17?,22-/m0/s1.
What are the key properties of [4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate?
[4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate has a molecular weight of 397.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 87367120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).