AC1MHUZ0

3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol

Also Known As: 1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-, S,1-dioxide|1-Piperazinepropanol,4-[10,11-dihydro-8-(methylsulfonyl)-5-oxidodibenzo[b,f]thiepin-10-yl]-, 1-oxide|1-(3-hydroxypropyl)-4-{6-methanesulfonyl-2-oxido-2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ium-9-yl}piperazin-1-ium-1-olate|10-[[4-(3-Hydroxypropyl)piperazine 4-oxide]-1-yl]-8-(methylsulfonyl)-10,11-dihydrodibenzo[b,f]thiepin 5-oxide|11-[4-(3-Hydroxypropyl)-4-oxo-4lambda~5~-piperazin-1-yl]-2-(methanesulfonyl)-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f]thiepin-5-one|3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol

Molecular Formula	C22H28N2O5S2
Molecular Weight	464.14395 g/mol
LogP	1.8666
Topological Polar Surface Area	97.74 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	6
Rotatable Bonds	5
Exact Mass	464.14395
Monoisotopic Mass	464.14395
Heavy Atoms	31
Complexity	1094.8302

Chemical Identifiers

CAS Number	74667-83-7
SMILES	CS(=O)(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CC[N+](CC4)(CCCO)[O-]