3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (Q27206968)

BRD-K99179079-001-01-3 (English)

3-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

11 October 2016

stereoisomer of

2 references

inferred from InChIKey

3-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

inferred from InChI

2 references

inferred from InChIKey

3-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

inferred from InChI

2 references

inferred from InChIKey

inferred from InChI

chemical formula

C₂₄H₃₃N₃O₅S

1 reference

BRD-K99179079-001-01-3 (English)

11 October 2016

canonical SMILES

CC1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)OC1CNC)C(C)CO

1 reference

BRD-K99179079-001-01-3 (English)

11 October 2016

isomeric SMILES

C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CNC)[C@@H](C)CO

1 reference

BRD-K99179079-001-01-3 (English)

InChI=1S/C24H33N3O5S/c1-16-14-27(17(2)15-28)33(30,31)23-10-9-19(12-21(23)32-22(16)13-25-3)18-7-6-8-20(11-18)24(29)26(4)5/h6-12,16-17,22,25,28H,13-15H2,1-5H3/t16-,17+,22-/m1/s1

11 October 2016

Identifiers

InChI

1 reference

BRD-K99179079-001-01-3 (English)

BXSLUDILSQPBHO-HYFFOGBASA-N

11 October 2016

InChIKey

2 references

BRD-K99179079-001-01-3 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K99179079-001-01-3 (English)

matched by identifier from

11 October 2016

InChIKey

BXSLUDILSQPBHO-HYFFOGBASA-N

ChEBI ID

119526

mapping relation type

2 references

3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (English)