2-[2-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylsulfonyl-pyrrolidin-3-yl]ethanoic acid hydrate

Systemtic Name: 2-[2-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylsulfonyl-pyrrolidin-3-yl]ethanoic acid hydrate Openeye Name: 2-[2-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylsulfonyl-pyrrolidin-3-yl]acetic acid hydrate CAS Name: 2-[2-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylsulfonyl-3-pyrrolidinyl]acetic acid hydrate IUPAC Name: 2-[2-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetic acid hydrate Traditional Name: 2-[2-[[4-(4-amidinophenyl)phenoxy]methyl]-1-mesyl-pyrrolidin-3-yl]acetic acid hydrate Formula: C21H27N3O6S MolecularWeight: 449.52058

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCC(C1COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=N)N)CC(=O)O.O

Isomeric SMILES

CS(=O)(=O)N1CCC(C1COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=N)N)CC(=O)O.O

InChI

InChI=1S/C21H25N3O5S.H2O/c1-30(27,28)24-11-10-17(12-20(25)26)19(24)13-29-18-8-6-15(7-9-18)14-2-4-16(5-3-14)21(22)23;/h2-9,17,19H,10-13H2,1H3,(H3,22,23)(H,25,26);1H2