methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate

C20H22N2O8S — CID 55323585

IUPACmethyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COC(=O)C(C)NS(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C20H22N2O8S/c1-13(22-31(26,27)17-9-7-16(28-2)8-10-17)19(24)30-12-18(23)21-15-6-4-5-14(11-15)20(25)29-3/h4-11,13,22H,12H2,1-3H3,(H,21,23)
InChIKeyCNOSAZSSIBAFAR-UHFFFAOYSA-N
MW450.47 g/mol
LogP1.33
Rot. Bonds9

About methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate

methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate (PubChem CID 55323585) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate
PubChem CID55323585
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Namemethyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COC(=O)C(C)NS(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C20H22N2O8S/c1-13(22-31(26,27)17-9-7-16(28-2)8-10-17)19(24)30-12-18(23)21-15-6-4-5-14(11-15)20(25)29-3/h4-11,13,22H,12H2,1-3H3,(H,21,23)
InChIKeyCNOSAZSSIBAFAR-UHFFFAOYSA-N
XLogP1.33
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate with MolForge

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928378
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928416
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927809
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
methyl 4-[[2-[(2S)-2-(benzenesulfonamido)propanoyl]oxyacetyl]amino]benzoate
CID 55937437
butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate
CID 55936776
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927313
[2-(3-ethylanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927791
(2S)-N-(3-acetylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide
CID 8572325

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate (CID 55323585) is methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COC(=O)C(C)NS(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate?
The InChIKey is CNOSAZSSIBAFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8S/c1-13(22-31(26,27)17-9-7-16(28-2)8-10-17)19(24)30-12-18(23)21-15-6-4-5-14(11-15)20(25)29-3/h4-11,13,22H,12H2,1-3H3,(H,21,23).
What are the key properties of methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate?
methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate has a molecular weight of 450.47 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 55323585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).