(3,3-dimethyl-2-oxidanylidene-butyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]-2-propenoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C21H29NO5S MolecularWeight: 407.52366

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C=CC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C=CC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C21H29NO5S/c1-21(2,3)19(23)16-27-20(24)13-10-17-8-11-18(12-9-17)28(25,26)22-14-6-4-5-7-15-22/h8-13H,4-7,14-16H2,1-3H3