chempirical

Delavirdine mesylate

C23H32N6O6S2CAS 147221-93-0552.67 g/mol

Open in Covalent MOL file
NHNNNOHNSOONHSOOOH
AmideSecondary amineSulfonamideSulfonic acidTertiary amine

Properties

Molecular formula
C23H32N6O6S2
Molar mass
552.67 g/mol
Exact mass
552.1825 Da
logP
2.22Crippen estimate
Polar surface area
164.8 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
6

Identifiers

CAS number
147221-93-0
SMILES
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey
MEPNHSOMXMALDZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)

Weigh it out

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

Names and synonyms

8 names
  • Methanesulfonamide, N-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]-, methanesulfonate (1:1)
  • Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-, monomethanesulfonate
  • U 90152S
  • U 90152E
  • U 90152T
  • Rescriptor
  • Rescripta
  • Delavirdine methane sulfonate

Work with Delavirdine mesylate

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

Delavirdine136817-59-990 % similar 5-Methylsulfonaminoindole-2-carboxylic acid150975-95-443 % similar (5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone459168-41-334 % similar

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

Elsewhere

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