benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate

C22H21NO5S — CID 57244758

IUPACbenzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)OC(N)(C(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21NO5S/c1-17-12-14-20(15-13-17)29(25,26)28-22(23,19-10-6-3-7-11-19)21(24)27-16-18-8-4-2-5-9-18/h2-15H,16,23H2,1H3
InChIKeyUHRQJYNKDAIHRP-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.26
Rot. Bonds7

About benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate

benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate (PubChem CID 57244758) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate.

Molecular Properties

Compound Namebenzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
PubChem CID57244758
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Namebenzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)OC(N)(C(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21NO5S/c1-17-12-14-20(15-13-17)29(25,26)28-22(23,19-10-6-3-7-11-19)21(24)27-16-18-8-4-2-5-9-18/h2-15H,16,23H2,1H3
InChIKeyUHRQJYNKDAIHRP-UHFFFAOYSA-N
XLogP3.26
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
CID 141263651
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
(4-methylphenyl)methyl 2-hydroxy-2-phenylpropanoate
CID 177256002
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
benzyl 2-amino-2-phenylpropanoate
CID 54322564
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate
CID 87239916
[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
CID 87815465
2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 139700681
[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
CID 87354246
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl carbonochloridate;toluene
CID 86663382

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
The IUPAC name of benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate (CID 57244758) is benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate.
What is the SMILES notation for benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
The canonical SMILES for benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate is Cc1ccc(S(=O)(=O)OC(N)(C(=O)OCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
The InChIKey is UHRQJYNKDAIHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-17-12-14-20(15-13-17)29(25,26)28-22(23,19-10-6-3-7-11-19)21(24)27-16-18-8-4-2-5-9-18/h2-15H,16,23H2,1H3.
What are the key properties of benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate has a molecular weight of 411.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate is sourced from PubChem (CID 57244758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).