dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate

C12H14N2O7S — CID 168566714

IUPACdimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(S(N)(=O)=O)ccc1O)C(=O)OC
InChIInChI=1S/C12H14N2O7S/c1-20-11(16)6-9(12(17)21-2)14-8-5-7(22(13,18)19)3-4-10(8)15/h3-6,14-15H,1-2H3,(H2,13,18,19)/b9-6+
InChIKeyRJOOEUZVCGFMMZ-RMKNXTFCSA-N
MW330.32 g/mol
LogP-0.32
Rot. Bonds5

About dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate

dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate (PubChem CID 168566714) has the molecular formula C12H14N2O7S and a molecular weight of 330.32 g/mol. Its IUPAC name is dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate
PubChem CID168566714
Molecular FormulaC12H14N2O7S
Molecular Weight330.32 g/mol
Exact Mass330.05
IUPAC Namedimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(S(N)(=O)=O)ccc1O)C(=O)OC
InChIInChI=1S/C12H14N2O7S/c1-20-11(16)6-9(12(17)21-2)14-8-5-7(22(13,18)19)3-4-10(8)15/h3-6,14-15H,1-2H3,(H2,13,18,19)/b9-6+
InChIKeyRJOOEUZVCGFMMZ-RMKNXTFCSA-N
XLogP-0.32
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate
CID 168566914
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate
CID 168565933
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
CID 168570389
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate (CID 168566714) is dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(S(N)(=O)=O)ccc1O)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate?
The InChIKey is RJOOEUZVCGFMMZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H14N2O7S/c1-20-11(16)6-9(12(17)21-2)14-8-5-7(22(13,18)19)3-4-10(8)15/h3-6,14-15H,1-2H3,(H2,13,18,19)/b9-6+.
What are the key properties of dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate?
dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate has a molecular weight of 330.32 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-hydroxy-5-sulfamoylanilino)but-2-enedioate is sourced from PubChem (CID 168566714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).