R406

C₂₈H₂₉FN₆O₈SCAS 841290-81-1628.63 g/mol

Open in Covalent MOL file

Amide Aryl halide Ether Lactam Secondary amine Sulfonic acid

Properties

Molecular formula: C₂₈H₂₉FN₆O₈S
Molar mass: 628.63 g/mol
Exact mass: 628.1752 Da
logP: 4.57Crippen estimate
Polar surface area: 183.1 Å²
H-bond donors / acceptors: 4 / 12
Rotatable bonds: 8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

841290-81-1

SMILES

CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)O

InChIKey

UXDRJPYSTZHIOE-UHFFFAOYSA-N

InChI

InChI=1S/C22H23FN6O5.C6H6O3S/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4;7-10(8,9)6-4-2-1-3-5-6/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30);1-5H,(H,7,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

R406 Benzenesulfonate

Work with R406

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benzenesulfonic acid98-11-3Free acid Amlodipine besylate111470-99-6Salt Sodium benzenesulfonate515-42-4Salt Bepotastine besilate190786-44-8Salt Atracurium besylate64228-81-5Salt Cisatracurium besylate96946-42-8Salt DS 5565 besylate1138245-21-2Salt Pyridinium, 4-formyl-1-methyl-, benzenesulfonate (1:1)82228-89-5Salt

Similar compounds

Fostamatinib disodium914295-16-251 % similar 6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one841290-80-045 % similar Fostamatinib901119-35-542 % similar 6-Amino-2,2-dimethyl-2H-pyrido[3,2-B][1,4]oxazin-3(4H)-one1002726-62-634 % similar Avl-2921202757-89-833 % similar

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

Elsewhere

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