(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate CAS Name: 3-[4-(1-pyrrolidinylsulfonyl)phenyl]propanoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate Traditional Name: 3-(4-pyrrolidinosulfonylphenyl)propionic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C23H26ClNO6S MolecularWeight: 479.97364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCC3=CC4=C(C(=C3)Cl)OCCCO4

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCC3=CC4=C(C(=C3)Cl)OCCCO4

InChI

InChI=1S/C23H26ClNO6S/c24-20-14-18(15-21-23(20)30-13-3-12-29-21)16-31-22(26)9-6-17-4-7-19(8-5-17)32(27,28)25-10-1-2-11-25/h4-5,7-8,14-15H,1-3,6,9-13,16H2