4-Methyl-5-{[(2S)-2-Methyl-1,4-Diazepan-1-Yl]Sulfonyl}Isoquinoline

Molecule SVG Image

Properties Simple | Detailed

Formula C16H21N3O2S
IUPAC Name 4-methyl-5-[[(1s,2s)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
Molecular Mass 319.422 g·mol−1
Heat of Formation -143.0 ± 16.7 kJ·mol−1
Dipole Moment 5.07 ± 1.08 D
Volume 368.56 Å 3
Surface Area 301.86 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -1.53 ± eV
Point Group Symmetry C1
Synonyms
  • (s)-2-methyl-1-[(4-methyl-5-isoquinoline)sulfonyl]-homopiperazine
  • 4-methyl-5-[[(2s)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
InChIKey AWDORCFLUJZUQS-ZDUSSCGKSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C S O N