chempirical

Delavirdine

C22H28N6O3SCAS 136817-59-9456.57 g/mol

Open in Covalent MOL file
NHNNNOHNSOONH
AmideSecondary amineSulfonamideTertiary amine

Properties

Molecular formula
C22H28N6O3S
Molar mass
456.57 g/mol
Exact mass
456.1944 Da
Melting point
226–228 °C
logP
2.72Crippen estimate
Polar surface area
110.4 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
6

Identifiers

CAS number
136817-59-9
SMILES
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey
WHBIGIKBNXZKFE-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N6O3S/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/h4-8,13-15,24-26H,9-12H2,1-3H3

Weigh it out

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

Names and synonyms

7 names
  • Methanesulfonamide, N-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]-
  • Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-
  • N-[2-[[4-[3-[(1-Methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]methanesulfonamide
  • U 90152
  • 1-[3-(Isopropylamino)-2-pyridyl]-4-[(5-methanesulfonamidoindol-2-yl)carbonyl]piperazine
  • 2-[4-(5-Methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl]-N-(1-methylethyl)-3-pyridinamine
  • BHAP-U 90152

Work with Delavirdine

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

Delavirdine mesylate147221-93-090 % similar 5-Methylsulfonaminoindole-2-carboxylic acid150975-95-445 % similar (5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone459168-41-337 % similar N-[3-(Dipropylamino)phenyl]methanesulfonamide186453-43-030 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook