methyl 3-(3-carbamimidoylphenyl)-5-[[methylsulfonyl(piperidin-4-ylmethyl)amino]methyl]benzoate

Systemtic Name: methyl 3-(3-carbamimidoylphenyl)-5-[[methylsulfonyl(piperidin-4-ylmethyl)amino]methyl]benzoate Openeye Name: methyl 3-(3-carbamimidoylphenyl)-5-[[methylsulfonyl(4-piperidylmethyl)amino]methyl]benzoate CAS Name: 3-(3-carbamimidoylphenyl)-5-[[methylsulfonyl(4-piperidinylmethyl)amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-(3-carbamimidoylphenyl)-5-[[methylsulfonyl(piperidin-4-ylmethyl)amino]methyl]benzoate Traditional Name: 3-(3-amidinophenyl)-5-[[mesyl(4-piperidylmethyl)amino]methyl]benzoic acid methyl ester Formula: C23H30N4O4S MolecularWeight: 458.5737

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C2=CC(=CC=C2)C(=N)N)CN(CC3CCNCC3)S(=O)(=O)C

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C2=CC(=CC=C2)C(=N)N)CN(CC3CCNCC3)S(=O)(=O)C

InChI

InChI=1S/C23H30N4O4S/c1-31-23(28)21-11-17(10-20(13-21)18-4-3-5-19(12-18)22(24)25)15-27(32(2,29)30)14-16-6-8-26-9-7-16/h3-5,10-13,16,26H,6-9,14-15H2,1-2H3,(H3,24,25)