methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

C24H25NO5S — CID 87297118

IUPACmethyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCOC(=O)C(CNCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25NO5S/c1-18-8-14-22(15-9-18)31(27,28)30-21-12-10-20(11-13-21)23(24(26)29-2)17-25-16-19-6-4-3-5-7-19/h3-15,23,25H,16-17H2,1-2H3
InChIKeyMKZHQAQNVZVUTL-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.81
Rot. Bonds9

About methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (PubChem CID 87297118) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
PubChem CID87297118
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Namemethyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCOC(=O)C(CNCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25NO5S/c1-18-8-14-22(15-9-18)31(27,28)30-21-12-10-20(11-13-21)23(24(26)29-2)17-25-16-19-6-4-3-5-7-19/h3-15,23,25H,16-17H2,1-2H3
InChIKeyMKZHQAQNVZVUTL-UHFFFAOYSA-N
XLogP3.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.81
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

tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 90688320
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The IUPAC name of methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (CID 87297118) is methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.
What is the SMILES notation for methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The canonical SMILES for methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is COC(=O)C(CNCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The InChIKey is MKZHQAQNVZVUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-18-8-14-22(15-9-18)31(27,28)30-21-12-10-20(11-13-21)23(24(26)29-2)17-25-16-19-6-4-3-5-7-19/h3-15,23,25H,16-17H2,1-2H3.
What are the key properties of methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate has a molecular weight of 439.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is sourced from PubChem (CID 87297118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).