2,5-Bis[(1,3-dioxobutyl)amino]benzenesulfonic acid

C₁₄H₁₆N₂O₇SCAS 70185-87-4356.35 g/mol

Open in Covalent MOL file

Ketone Sulfonic acid

Properties

Molecular formula: C₁₄H₁₆N₂O₇S
Molar mass: 356.35 g/mol
Exact mass: 356.0678 Da
logP: 2.07Crippen estimate
Polar surface area: 153.7 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 7

Identifiers

CAS number

70185-87-4

SMILES

CC(=O)CC(O)=Nc1ccc(N=C(O)CC(C)=O)c(S(=O)(=O)O)c1

InChIKey

DIOSHTLNZVXJOF-UHFFFAOYSA-N

InChI

InChI=1S/C14H16N2O7S/c1-8(17)5-13(19)15-10-3-4-11(12(7-10)24(21,22)23)16-14(20)6-9(2)18/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,16,20)(H,21,22,23)

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Names and synonyms

1 names

Benzenesulfonic acid, 2,5-bis[(1,3-dioxobutyl)amino]-

Work with 2,5-Bis[(1,3-dioxobutyl)amino]benzenesulfonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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