[2-(butan-2-ylamino)-2-oxidanylidene-ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Systemtic Name: [2-(butan-2-ylamino)-2-oxidanylidene-ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: [2-oxo-2-(sec-butylamino)ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate CAS Name: (E)-3-[4-(1-azepanylsulfonyl)phenyl]-2-propenoic acid [2-(butan-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(butan-2-ylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid [2-keto-2-(sec-butylamino)ethyl] ester Formula: C21H30N2O5S MolecularWeight: 422.5383

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCC(C)NC(=O)COC(=O)/C=C/C1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C21H30N2O5S/c1-3-17(2)22-20(24)16-28-21(25)13-10-18-8-11-19(12-9-18)29(26,27)23-14-6-4-5-7-15-23/h8-13,17H,3-7,14-16H2,1-2H3,(H,22,24)/b13-10+