Dibenzo(b,f)thiepin-2-sulfonamide, 10,11-dihydro-N,N-dimethyl-11-(4-(3-hydroxypropyl)-1-piperazinyl)-, methanesulfonate, hydrate (2:4:1)
Basic information
- CAS
51723-70-7- Standard SMILES
CN(C)S(=O)(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2.CS(=O)(=O)O.CS(=O)(=O)O- InChIKey
KQOHVOVWUMYNBM-UHFFFAOYSA-N- Molecular formula
- C25H39N3O9S4
- Average molar mass
- 653.9 g/mol
- Monoisotopic mass
- 653.15691452
Names & identifiers
- Preferred name
- Dibenzo(b,f)thiepin-2-sulfonamide, 10,11-dihydro-N,N-dimethyl-11-(4-(3-hydroxypropyl)-1-piperazinyl)-, methanesulfonate, hydrate (2:4:1)
- IUPAC
- 5-[4-(3-hydroxypropyl)piperazin-1-yl]-N,N-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide;methanesulfonic acid
Names & synonyms
51723-70-7Dibenzo(b,f)thiepin-2-sulfonamide, 10,11-dihydro-N,N-dimethyl-11-(4-(3-hydroxypropyl)-1-piperazinyl)-, methanesulfonate, hydrate (2:4:1)RefChem:337192DTXSID00966011Methanesulfonic acid--11-[4-(3-hydroxypropyl)piperazin-1-yl]-N,N-dimethyl-10,11-dihydrodibenzo[b,f]thiepine-2-sulfonamide (2/1)
Database identifiers
- CAS
51723-70-7- PubChem CID
- 40098
- DTXSID
DTXSID00966011
Properties
Computed structural properties
- Topological polar surface area
- 223 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 769
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Related reactions
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Compound notes
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