4-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile (Q27215431)

BRD-K13400470-019-01-3 (English)

11 October 2016

chemical formula

C₂₅H₂₃N₃O₂S

1 reference

BRD-K13400470-019-01-3 (English)

11 October 2016

canonical SMILES

CC1=CC=CC=C1S(=O)(=O)N2CC3C(C(C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N

1 reference

BRD-K13400470-019-01-3 (English)

11 October 2016

isomeric SMILES

CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N

1 reference

BRD-K13400470-019-01-3 (English)

InChI=1S/C25H23N3O2S/c1-17-4-2-3-5-24(17)31(29,30)28-15-22-25(23(16-28)27-22)21-12-10-20(11-13-21)19-8-6-18(14-26)7-9-19/h2-13,22-23,25,27H,15-16H2,1H3/t22-,23+,25?

11 October 2016

Identifiers

InChI

1 reference

BRD-K13400470-019-01-3 (English)

UWQXFKLBIAIWNL-HCGNOCCLSA-N

11 October 2016

InChIKey

2 references

BRD-K13400470-019-01-3 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K13400470-019-01-3 (English)

matched by identifier from

11 October 2016

InChIKey

UWQXFKLBIAIWNL-HCGNOCCLSA-N

ChEBI ID

125091

mapping relation type

2 references

4-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile (English)