4-[4-[(1S,5R)-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile (Q27215427)

BRD-K46378421-019-01-2 (English)

11 October 2016

chemical formula

C₂₅H₂₃N₃O₂S

1 reference

BRD-K46378421-019-01-2 (English)

11 October 2016

canonical SMILES

C1C2C(C(N2)CN1S(=O)(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N

1 reference

BRD-K46378421-019-01-2 (English)

11 October 2016

isomeric SMILES

C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N

1 reference

BRD-K46378421-019-01-2 (English)

InChI=1S/C25H23N3O2S/c26-14-18-6-8-20(9-7-18)21-10-12-22(13-11-21)25-23-15-28(16-24(25)27-23)31(29,30)17-19-4-2-1-3-5-19/h1-13,23-25,27H,15-17H2/t23-,24+,25?

11 October 2016

Identifiers

InChI

1 reference

BRD-K46378421-019-01-2 (English)

KSFOFYANOVBZJR-XMGLRAKGSA-N

11 October 2016

InChIKey

2 references

BRD-K46378421-019-01-2 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K46378421-019-01-2 (English)

matched by identifier from

11 October 2016

InChIKey

KSFOFYANOVBZJR-XMGLRAKGSA-N

ChEBI ID

125088

mapping relation type

2 references

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