(2S)-2-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:109875)

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CHEBI:109875 - (2S)-2-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

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ChEBI ID	CHEBI:109875
ChEBI Name	(2S)-2-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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Downloads	Molfile

Formula	C22H28BrFN2O4S
Net Charge	0
Average Mass	515.445
Monoisotopic Mass	514.09372
SMILES	C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccccc1F
InChI	InChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-9-8-18(23)10-20(22)30-21(15)13-25(3)12-17-6-4-5-7-19(17)24/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16+,21+/m1/s1
InChIKey	YUIZGYZJTZMJNG-XFQAVAEZSA-N

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	(2S)-2-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:109875) is a aromatic amine (CHEBI:33860)

Manual Xrefs	Databases
LSM-21303	LINCS