4-[4-[(4′-Chloro[1,1′-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]benzamide

CAS Registry Number®

852808-04-9
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CAS Name

4-[4-[(4′-Chloro[1,1′-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]benzamide

Molecular Formula

C42H45ClN6O5S2

Molecular Mass

813.43

Cite this Page

4-[4-[(4′-Chloro[1,1′-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]benzamide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=852808-04-9 (retrieved 2024-04-24) (CAS RN: 852808-04-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1

InChIKey

InChIKey=HPLNQCPCUACXLM-PGUFJCEWSA-N

SMILES

C(C1=C(C=CC=C1)C2=CC=C(Cl)C=C2)N3CCN(CC3)C4=CC=C(C(NS(=O)(=O)C5=CC(N(=O)=O)=C(N[C@@H](CSC6=CC=CC=C6)CCN(C)C)C=C5)=O)C=C4

Canonical SMILES

O=C(NS(=O)(=O)C1=CC=C(NC(CSC=2C=CC=CC2)CCN(C)C)C(=C1)N(=O)=O)C3=CC=C(C=C3)N4CCN(CC=5C=CC=CC5C6=CC=C(Cl)C=C6)CC4

Other Names for this Substance

  • Benzamide, 4-[4-[(4′-chloro[1,1′-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]-
  • 4-[4-[(4′-Chloro[1,1′-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]benzamide
  • ABT 737

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