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4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide


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Chemical Component Summary

Name4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide
IdentifiersN-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]benzamide
FormulaC42 H46 N6 O5 S2
Molecular Weight778.982
TypeNON-POLYMER
Isomeric SMILESCN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccccc6
InChIInChI=1S/C42H46N6O5S2/c1-45(2)23-22-36(31-54-38-14-7-4-8-15-38)43-40-21-20-39(29-41(40)48(50)51)55(52,53)44-42(49)34-16-18-37(19-17-34)47-26-24-46(25-27-47)30-32-10-9-13-35(28-32)33-11-5-3-6-12-33/h3-21,28-29,36,43H,22-27,30-31H2,1-2H3,(H,44,49)/t36-/m1/s1
InChIKeyYVZYKXDSCCZVEP-PSXMRANNSA-N

Chemical Details

Formal Charge0
Atom Count101
Chiral Atom Count1
Bond Count106
Aromatic Bond Count31

Related Resource References

Resource NameReference
Pharos CHEMBL1236741
PubChem 44182311
ChEMBL CHEMBL1236741