Quinacillin sulfone

(2S,5R,6R)-6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Also Known As: Quinacillin sulfone|Quinacillin sulphone|3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-4,4,7-trioxo-4|3-{[(2s,5r,6r)-2-carboxy-3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]carbamoyl}quinoxaline-2-carboxylic acid|(2S,5R,6R)-6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-4,4,7-trioxo-4|3-[{[(2S,5R,6R)-2-Carboxy-3,3-dimethyl-4,4,7-trioxo-4lambda~6~-thia-1-azabicyclo[3.2.0]heptan-6-yl]imino}(hydroxy)methyl]quinoxaline-2-carboxylic acid|3-{[(2-Carboxy-3,3-dimethyl-4,4,7-trioxo-4lambda~6~-thia-1-azabicyclo[3.2.0]heptan-6-yl)imino](hydroxy)methyl}quinoxaline-2-carboxylic acid|4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-carboxy-2-quinoxalinyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S-(2alpha,5alpha,6beta))-

Molecular Formula	C18H16N4O8S
Molecular Weight	448.06888 g/mol
LogP	-0.4
Topological Polar Surface Area	192.0 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	10
Rotatable Bonds	4
Exact Mass	448.06888
Monoisotopic Mass	448.06888
Heavy Atoms	31
Complexity	945.0

Chemical Identifiers

CAS Number	81012-99-9
SMILES	CC1([C@@H](N2[C@H](S1(=O)=O)[C@@H](C2=O)NC(=O)C3=NC4=CC=CC=C4N=C3C(=O)O)C(=O)O)C
InChIKey	VTNDHSZKSSVBGD-TYNCELHUSA-N