N(6)-(4-(piperazinylsulfonyl)benzyl)-6-aminobenz(cd)indol-2(1H)-one
Basic information
- CAS
138384-42-6- Standard SMILES
CCN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2- InChIKey
WMRFGDPYELNHRJ-UHFFFAOYSA-N- Molecular formula
- C24H26N4O3S
- Average molar mass
- 450.6 g/mol
- Monoisotopic mass
- 450.17256188
Overview
RN & structure given in first source; RN given refers to parent cpd
Names & identifiers
- Preferred name
- N(6)-(4-(piperazinylsulfonyl)benzyl)-6-aminobenz(cd)indol-2(1H)-one
- IUPAC
- 6-[ethyl-[(4-piperazin-1-ylsulfonylphenyl)methyl]amino]-1H-benzo[cd]indol-2-one
- English name
- N(6)-(4-(piperazinylsulfonyl)benzyl)-6-aminobenz(cd)indol-2(1H)-one
- Molecular formula
- C24H26N4O3S
- Molecular weight
- 450.56
Names & synonyms
4-Psbai138384-42-6N(6)-(4-(Piperazinylsulfonyl)benzyl)-6-aminobenz(cd)indol-2(1H)-oneRefChem:160741CHEMBL9728DTXSID40930099BDBM500051906-[ethyl-[(4-piperazin-1-ylsulfonylphenyl)methyl]amino]-1H-benzo[cd]indol-2-one6-(Ethyl{[4-(piperazine-1-sulfonyl)phenyl]methyl}amino)benzo[cd]indol-2-ol6-{Ethyl-[4-(piperazine-1-sulfonyl)-benzyl]-amino}-1-methyl-1H-benzo[cd]indol-2-one; 2HCl6-{Ethyl-[4-(piperazine-1-sulfonyl)-benzyl]-amino}-1H-benzo[cd]indol-2-onePiperazine, 1-((4-(((1,2-dihydro-2-oxobenz(cd)indol-6-yl)ethylamino)methyl)phenyl)sulfonyl)-
Database identifiers
- CAS
138384-42-6- PubChem CID
- 132151
- DTXSID
DTXSID40930099- ChEMBL
CHEMBL9728- Nikkaji
- J456.795A
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 90.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 771
Physicochemical properties
- Density
- 1.349 · 1.349±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.533 · 15.533±0.20(predicted)
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Related reactions
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Compound notes
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