dimethyl 2-(4-sulfamoylanilino)propanedioate

C11H14N2O6S — CID 164624447

IUPACdimethyl 2-(4-sulfamoylanilino)propanedioate
SMILESCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C11H14N2O6S/c1-18-10(14)9(11(15)19-2)13-7-3-5-8(6-4-7)20(12,16)17/h3-6,9,13H,1-2H3,(H2,12,16,17)
InChIKeyAMIPLLIFRYEVFK-UHFFFAOYSA-N
MW302.31 g/mol
LogP-0.54
Rot. Bonds5

About dimethyl 2-(4-sulfamoylanilino)propanedioate

dimethyl 2-(4-sulfamoylanilino)propanedioate (PubChem CID 164624447) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is dimethyl 2-(4-sulfamoylanilino)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-sulfamoylanilino)propanedioate
PubChem CID164624447
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Namedimethyl 2-(4-sulfamoylanilino)propanedioate
SMILESCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C11H14N2O6S/c1-18-10(14)9(11(15)19-2)13-7-3-5-8(6-4-7)20(12,16)17/h3-6,9,13H,1-2H3,(H2,12,16,17)
InChIKeyAMIPLLIFRYEVFK-UHFFFAOYSA-N
XLogP-0.54
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-Acetamidobenzenesulfonamido)acetic acid
CID 271680
2-(4-Acetylamino-benzenesulfonylamino)-butyric acid
CID 540360
{Carboxymethyl-[(4-sulfamoyl-phenylcarbamoyl)-methyl]-amino}-acetic acid
CID 11110737
(S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-ureido]-butyric acid methyl ester
CID 947326
methyl N-{[4-(acetylamino)phenyl]sulfonyl}alaninate
CID 3245529
[2-(Cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 3491776
2-[[2-Oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid
CID 11055293
(2-{[(4-Sulfamoyl-phenylcarbamoyl)-methyl]-amino}-ethylamino)-acetic acid
CID 11809670
3-Hydroxy-2-[3-(4-sulfamoyl-phenyl)-thioureido]-propionic acid
CID 44363365
Methyl 2-[(4-sulfamoylphenyl)carbamoylamino]acetate
CID 127567461
Dipropan-2-yl 2-(4-sulfamoylanilino)propanedioate
CID 164613440
Bis(2-methoxyethyl) 2-(4-sulfamoylanilino)propanedioate
CID 164619346

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-sulfamoylanilino)propanedioate?
The IUPAC name of dimethyl 2-(4-sulfamoylanilino)propanedioate (CID 164624447) is dimethyl 2-(4-sulfamoylanilino)propanedioate.
What is the SMILES notation for dimethyl 2-(4-sulfamoylanilino)propanedioate?
The canonical SMILES for dimethyl 2-(4-sulfamoylanilino)propanedioate is COC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-sulfamoylanilino)propanedioate?
The InChIKey is AMIPLLIFRYEVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-18-10(14)9(11(15)19-2)13-7-3-5-8(6-4-7)20(12,16)17/h3-6,9,13H,1-2H3,(H2,12,16,17).
What are the key properties of dimethyl 2-(4-sulfamoylanilino)propanedioate?
dimethyl 2-(4-sulfamoylanilino)propanedioate has a molecular weight of 302.31 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-sulfamoylanilino)propanedioate is sourced from PubChem (CID 164624447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).