methyl 4-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate

Systemtic Name: methyl 4-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate Openeye Name: methyl 4-methyl-3-[[4-(2-thienylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate CAS Name: 4-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 4-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate Traditional Name: 4-methyl-3-[[4-(2-thenyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester Formula: C19H24N2O4S2 MolecularWeight: 408.53486

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)S(=O)(=O)N2CCCN(CC2)CC3=CC=CS3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)S(=O)(=O)N2CCCN(CC2)CC3=CC=CS3

InChI

InChI=1S/C19H24N2O4S2/c1-15-6-7-16(19(22)25-2)13-18(15)27(23,24)21-9-4-8-20(10-11-21)14-17-5-3-12-26-17/h3,5-7,12-13H,4,8-11,14H2,1-2H3