N-(6-{4-[(4'-Chloro-2-Biphenylyl)Methyl]-1-Piperazinyl}-1,1-Dioxido-1,2-Benzothiazol-3-Yl)-4-{[(2R)-4-(Dimethylamino)-1-(Phenylsulfanyl)-2-Butanyl]Amino}-3-Nitrobenzenesulfonamide

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Properties Simple | Detailed

Formula C42H44ClN7O6S3
IUPAC Name n-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1,1-dioxo-1,2-benzothiazol-3-yl]-4-[[(1r)-3-(dimethylamino)-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-benzenesulfonamide
Molecular Mass 874.490 g·mol−1
Heat of Formation -96.0 ± 16.7 kJ·mol−1
Dipole Moment 7.11 ± 1.08 D
Volume 969.79 Å 3
Surface Area 747.32 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -1.31 ± eV
Point Group Symmetry C1
InChIKey IXACTXFUQMBZJI-MGBGTMOVSA-N
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