Hmr1171
Basic information
- CAS
328392-46-7- Standard SMILES
CCN(CC)C(=O)c1cc(S(=O)(=O)Cc2ccccc2)c(N2CCC(c3ccccc3)CC2)cc1N(CC)CCN(C)C- InChIKey
AUEUBSJNKBZSKK-UHFFFAOYSA-N- Molecular formula
- C35H48N4O3S
- Average molar mass
- 604.8 g/mol
- Monoisotopic mass
- 604.34471258
Names & identifiers
- Preferred name
- Hmr1171
- IUPAC
- 5-benzylsulfonyl-2-[2-(dimethylamino)ethyl-ethylamino]-N,N-diethyl-4-(4-phenylpiperidin-1-yl)benzamide
Names & synonyms
DTXSID6047367HMR1171328392-46-7RefChem:347827DTXCID4027367SCHEMBL6249658CHEMBL3303793SCHEMBL304806585-benzylsulfonyl-2-[2-(dimethylamino)ethyl-ethylamino]-N,N-diethyl-4-(4-phenylpiperidin-1-yl)benzamideNS000156222-{[2-(Dimethylamino)ethyl](ethyl)amino}-N,N-diethyl-5-(phenylmethanesulfonyl)-4-(4-phenylpiperidin-1-yl)benzamide
Database identifiers
- CAS
328392-46-7- PubChem CID
- 9895035
- DTXSID
DTXSID6047367- ChEMBL
CHEMBL3303793
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 929
Experimental & physicochemical properties
Collision Cross Section251.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3048522]
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Related reactions
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Compound notes
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