(1S,5R)-3-(3-methylphenyl)sulfonyl-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane (Q27215443)

BRD-K53955171-019-01-9 (English)

11 October 2016

chemical formula

C₂₂H₂₂N₄O₂S

1 reference

BRD-K53955171-019-01-9 (English)

11 October 2016

canonical SMILES

CC1=CC(=CC=C1)S(=O)(=O)N2CC3C(C(C2)N3)C4=CC=C(C=C4)C5=CN=CN=C5

1 reference

BRD-K53955171-019-01-9 (English)

11 October 2016

isomeric SMILES

CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CN=C5

1 reference

BRD-K53955171-019-01-9 (English)

InChI=1S/C22H22N4O2S/c1-15-3-2-4-19(9-15)29(27,28)26-12-20-22(21(13-26)25-20)17-7-5-16(6-8-17)18-10-23-14-24-11-18/h2-11,14,20-22,25H,12-13H2,1H3/t20-,21+,22?

11 October 2016

Identifiers

InChI

1 reference

BRD-K53955171-019-01-9 (English)

OCUSHSOFWHSZMS-CBQGHPETSA-N

11 October 2016

InChIKey

2 references

BRD-K53955171-019-01-9 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K53955171-019-01-9 (English)

matched by identifier from

11 October 2016

InChIKey

OCUSHSOFWHSZMS-CBQGHPETSA-N

ChEBI ID

125102

mapping relation type

2 references

(1S,5R)-3-(3-methylphenyl)sulfonyl-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane (English)