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C47H55ClF3N5O6S3CAS 923564-51-6974.61 g/mol

Open in Covalent MOL file
ClNNOHNSOOHNNOSSOOFFF
AlkeneAlkyl halideAmideAryl halideEtherSecondary amineSulfideSulfonamideSulfoneTertiary amine

Properties

Molecular formula
C47H55ClF3N5O6S3
Molar mass
974.61 g/mol
Exact mass
973.2955 Da
logP
8.83Crippen estimate
Polar surface area
128.4 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
16
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
923564-51-6
SMILES
CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey
JLYAXFNOILIKPP-KXQOOQHDSA-N
InChI
InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1

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Names and synonyms

4 names
  • Benzamide, 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]phenyl]sulfonyl]-
  • 4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]phenyl]sulfonyl]benzamide
  • ABT 263
  • A 855071.0

Work with Navitoclax

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Similar compounds

Abt-737852808-04-948 % similar Abt 1991257044-40-832 % similar 4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-B]pyridin-5-yloxy)benzoic acid1235865-77-630 % similar 1-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine1228780-72-030 % similar

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

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