methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate

C22H21NO5S — CID 23034294

IUPACmethyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
SMILESCOC(=O)C(NCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO5S/c1-27-22(24)21(23-16-17-8-4-2-5-9-17)18-12-14-19(15-13-18)28-29(25,26)20-10-6-3-7-11-20/h2-15,21,23H,16H2,1H3
InChIKeyMNLHLNGJVPSTCN-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.46
Rot. Bonds8

About methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate

methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate (PubChem CID 23034294) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
PubChem CID23034294
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Namemethyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
SMILESCOC(=O)C(NCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO5S/c1-27-22(24)21(23-16-17-8-4-2-5-9-17)18-12-14-19(15-13-18)28-29(25,26)20-10-6-3-7-11-20/h2-15,21,23H,16H2,1H3
InChIKeyMNLHLNGJVPSTCN-UHFFFAOYSA-N
XLogP3.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034449
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 90688320
(2R)-2-(benzylamino)-2-(4-methoxyphenyl)acetic acid
CID 10612160
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87296862
propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate
CID 87297962

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
The IUPAC name of methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate (CID 23034294) is methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate.
What is the SMILES notation for methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
The canonical SMILES for methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate is COC(=O)C(NCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
The InChIKey is MNLHLNGJVPSTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-27-22(24)21(23-16-17-8-4-2-5-9-17)18-12-14-19(15-13-18)28-29(25,26)20-10-6-3-7-11-20/h2-15,21,23H,16H2,1H3.
What are the key properties of methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate has a molecular weight of 411.48 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate is sourced from PubChem (CID 23034294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).