chempirical

Sivelestat

C20H22N2O7SCAS 127373-66-4434.46 g/mol

Open in Covalent MOL file
OOSOOHNONHOHO
Carboxylic acidEsterSulfonamide

Properties

Molecular formula
C20H22N2O7S
Molar mass
434.46 g/mol
Exact mass
434.1148 Da
Melting point
213–217 °C
logP
2.83Crippen estimate
Polar surface area
142.4 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
7

Identifiers

CAS number
127373-66-4
SMILES
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(O)=NCC(=O)O)cc1
InChIKey
BTGNGJJLZOIYID-UHFFFAOYSA-N
InChI
InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)

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Names and synonyms

6 names
  • Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester
  • Glycine, N-[2-[[[4-(2,2-dimethyl-1-oxopropoxy)phenyl]sulfonyl]amino]benzoyl]-
  • ONO 5046
  • EI 546
  • LY 544349
  • 2-(2-(4-(Pivaloyloxy)phenylsulfonamido)benzamido)acetic acid

Work with Sivelestat

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

Similar compounds

LY 544349 sodium tetrahydrate201677-61-454 % similar Methylhippuric acid42013-20-743 % similar Salicyluric acid487-54-741 % similar N-(2-Iodobenzoyl)glycine147-58-040 % similar Methenamine hippurate5714-73-834 % similar 2-[[(3-Amino-4-hydroxyphenyl)sulfonyl]amino]benzoic acid91-35-034 % similar 3-Methylhippuric acid27115-49-733 % similar N-[(4-Methylphenyl)sulfonyl]glycine1080-44-032 % similar

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

Elsewhere

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