[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate

C21H21NO4S — CID 90688320

IUPAC[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(C(O)CNCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C21H21NO4S/c23-21(16-22-15-17-7-3-1-4-8-17)18-11-13-19(14-12-18)26-27(24,25)20-9-5-2-6-10-20/h1-14,21-23H,15-16H2
InChIKeyYJCLJDIFBDZZSI-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.28
Rot. Bonds8

About [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate

[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate (PubChem CID 90688320) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
PubChem CID90688320
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(C(O)CNCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C21H21NO4S/c23-21(16-22-15-17-7-3-1-4-8-17)18-11-13-19(14-12-18)26-27(24,25)20-9-5-2-6-10-20/h1-14,21-23H,15-16H2
InChIKeyYJCLJDIFBDZZSI-UHFFFAOYSA-N
XLogP3.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.28
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-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate
CID 91353118
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate
CID 87367432
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 87367413
[4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate
CID 87367120
2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol
CID 76673609
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
2-(benzylamino)-1-(4-phenylphenyl)ethanol
CID 12526842
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
2-(benzylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 60897047
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate (CID 90688320) is [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(C(O)CNCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate?
The InChIKey is YJCLJDIFBDZZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c23-21(16-22-15-17-7-3-1-4-8-17)18-11-13-19(14-12-18)26-27(24,25)20-9-5-2-6-10-20/h1-14,21-23H,15-16H2.
What are the key properties of [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate?
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate has a molecular weight of 383.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 90688320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).