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

C16H19NO4S — CID 91353118

IUPAC[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(O)CNCc2ccccc2)cc1
InChIInChI=1S/C16H19NO4S/c1-22(19,20)21-15-9-7-14(8-10-15)16(18)12-17-11-13-5-3-2-4-6-13/h2-10,16-18H,11-12H2,1H3
InChIKeyUSWCUXWEVDXZJL-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.85
Rot. Bonds7

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

[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate (PubChem CID 91353118) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate
PubChem CID91353118
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(O)CNCc2ccccc2)cc1
InChIInChI=1S/C16H19NO4S/c1-22(19,20)21-15-9-7-14(8-10-15)16(18)12-17-11-13-5-3-2-4-6-13/h2-10,16-18H,11-12H2,1H3
InChIKeyUSWCUXWEVDXZJL-UHFFFAOYSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.85
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] benzenesulfonate
CID 90688320
[4-[(1R)-1-hydroxy-2-(prop-2-enylamino)ethyl]phenyl] methanesulfonate
CID 87367548
2-(benzylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 60897047
N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide
CID 141028551
2-(benzylamino)-1-(4-phenylphenyl)ethanol
CID 12526842
2-[(4-ethoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 6461573
2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol
CID 76673609
(1R)-2-(benzylamino)-1-naphthalen-2-ylethanol
CID 93383727
benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297128
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate
CID 87367432
1-(4-methylsulfonylphenyl)-2-[(4-propan-2-ylphenyl)methylamino]ethanol
CID 166178913
2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)ethanol
CID 82312256

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate (CID 91353118) is [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C(O)CNCc2ccccc2)cc1.
What is the InChIKey of [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate?
The InChIKey is USWCUXWEVDXZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-22(19,20)21-15-9-7-14(8-10-15)16(18)12-17-11-13-5-3-2-4-6-13/h2-10,16-18H,11-12H2,1H3.
What are the key properties of [4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate?
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate has a molecular weight of 321.40 g/mol, XLogP of 1.85, 7 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] methanesulfonate is sourced from PubChem (CID 91353118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).