[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H24N2O7S2 — CID 40778059

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H24N2O7S2/c1-15-2-6-17(7-3-15)30(25,26)13-11-20(24)29-14-19(23)22-12-10-16-4-8-18(9-5-16)31(21,27)28/h2-9H,10-14H2,1H3,(H,22,23)(H2,21,27,28)
InChIKeyDCKQKPFMWWJPTJ-UHFFFAOYSA-N
MW468.55 g/mol
LogP0.71
Rot. Bonds10

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 40778059) has the molecular formula C20H24N2O7S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID40778059
Molecular FormulaC20H24N2O7S2
Molecular Weight468.55 g/mol
Exact Mass468.10
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H24N2O7S2/c1-15-2-6-17(7-3-15)30(25,26)13-11-20(24)29-14-19(23)22-12-10-16-4-8-18(9-5-16)31(21,27)28/h2-9H,10-14H2,1H3,(H,22,23)(H2,21,27,28)
InChIKeyDCKQKPFMWWJPTJ-UHFFFAOYSA-N
XLogP0.71
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2405340
N'-[(4-methylphenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108945727
2-[4-(4-methylphenoxy)phenoxy]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 24632921
3-(4-methylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 109027623
N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110307738
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 24537163
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
CID 8759577
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168537
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
N-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide
CID 109019770
1-[3-(4-methylphenyl)-3-oxopropyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108874657

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 40778059) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is DCKQKPFMWWJPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S2/c1-15-2-6-17(7-3-15)30(25,26)13-11-20(24)29-14-19(23)22-12-10-16-4-8-18(9-5-16)31(21,27)28/h2-9H,10-14H2,1H3,(H,22,23)(H2,21,27,28).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 468.55 g/mol, XLogP of 0.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 40778059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).