ethyl 3-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoylamino]-4-methyl-benzoate

Systemtic Name: ethyl 3-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoylamino]-4-methyl-benzoate Openeye Name: ethyl 3-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoylamino]-4-methyl-benzoate CAS Name: 3-[[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-1-oxobutyl]amino]-4-methylbenzoic acid ethyl ester IUPAC Name: ethyl 3-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoylamino]-4-methylbenzoate Traditional Name: 3-[4-[1,3-benzodioxol-5-yl(mesyl)amino]butanoylamino]-4-methyl-benzoic acid ethyl ester Formula: C22H26N2O7S MolecularWeight: 462.51604

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)C)NC(=O)CCCN(C2=CC3=C(C=C2)OCO3)S(=O)(=O)C

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)C)NC(=O)CCCN(C2=CC3=C(C=C2)OCO3)S(=O)(=O)C

InChI

InChI=1S/C22H26N2O7S/c1-4-29-22(26)16-8-7-15(2)18(12-16)23-21(25)6-5-11-24(32(3,27)28)17-9-10-19-20(13-17)31-14-30-19/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,23,25)