methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate

C24H23NO7S — CID 23034566

IUPACmethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23NO7S/c1-17-8-14-21(15-9-17)33(28,29)32-20-12-10-19(11-13-20)22(23(26)30-2)25-24(27)31-16-18-6-4-3-5-7-18/h3-15,22H,16H2,1-2H3,(H,25,27)
InChIKeyWUEVIEFCVFSEEX-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.90
Rot. Bonds8

About methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate

methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 23034566) has the molecular formula C24H23NO7S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
PubChem CID23034566
Molecular FormulaC24H23NO7S
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Namemethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23NO7S/c1-17-8-14-21(15-9-17)33(28,29)32-20-12-10-19(11-13-20)22(23(26)30-2)25-24(27)31-16-18-6-4-3-5-7-18/h3-15,22H,16H2,1-2H3,(H,25,27)
InChIKeyWUEVIEFCVFSEEX-UHFFFAOYSA-N
XLogP3.90
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate (CID 23034566) is methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate is COC(=O)C(NC(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is WUEVIEFCVFSEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7S/c1-17-8-14-21(15-9-17)33(28,29)32-20-12-10-19(11-13-20)22(23(26)30-2)25-24(27)31-16-18-6-4-3-5-7-18/h3-15,22H,16H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate?
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 469.52 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 23034566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).