4-[(3R)-4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-3-methy...
C45H50ClN7O8S
2760536-87-4 Copyright (C) 2025 ACS
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M  END
> <cas.rn>
2760536-87-4

> <ca.index.name>
Benzamide, 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-3-methyl-1-piperazinyl]-N-[[4-[[(2S)-1,4-dioxan-2-ylmethyl]amino]-3-nitrophenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-

> <molecular.formula>
C45H50ClN7O8S

> <smiles.canonical>
O=C(NS(=O)(=O)C1=CC=C(NCC2OCCOC2)C(=C1)N(=O)=O)C3=CC=C(C=C3OC=4C=NC=5NC=CC5C4)N6CCN(CC7=C(C=8C=CC(Cl)=CC8)CC(C)(C)CC7)C(C)C6

> <smiles.isomeric>
C(C1=C(CC(C)(C)CC1)C2=CC=C(Cl)C=C2)N3[C@H](C)CN(CC3)C4=CC(OC=5C=C6C(=NC5)NC=C6)=C(C(NS(=O)(=O)C7=CC(N(=O)=O)=C(NC[C@H]8COCCO8)C=C7)=O)C=C4

> <molecular.weight>
884.44

> <density.predicted>
1.343±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.014±0.10    Most Acidic Temp: 25 °C

$$$$
