2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylmethyl]benzenecarbonitrile

Systemtic Name: 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylmethyl]benzenecarbonitrile Openeye Name: 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile CAS Name: 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidinyl]sulfonylmethyl]benzonitrile IUPAC Name: 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile Traditional Name: 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidino]sulfonylmethyl]benzonitrile Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)S(=O)(=O)CC2=CC=CC=C2C#N)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C1C[C@H](N(C1)S(=O)(=O)CC2=CC=CC=C2C#N)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C21H22N2O4S/c22-14-17-5-1-2-6-18(17)15-28(24,25)23-10-3-7-19(23)16-8-9-20-21(13-16)27-12-4-11-26-20/h1-2,5-6,8-9,13,19H,3-4,7,10-12,15H2/t19-/m0/s1