4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-9-yl-amino]methyl]benzoic acid

Systemtic Name: 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-9-yl-amino]methyl]benzoic acid Openeye Name: 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-9-yl-amino]methyl]benzoic acid CAS Name: 4-[[[(3-methylsulfonylanilino)-oxomethyl]-(9-spiro[5.5]undecanyl)amino]methyl]benzoic acid IUPAC Name: 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-9-ylamino]methyl]benzoic acid Traditional Name: 4-[[(3-mesylphenyl)carbamoyl-spiro[5.5]undecan-9-yl-amino]methyl]benzoic acid Formula: C27H34N2O5S MolecularWeight: 498.63426

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=CC(=C1)NC(=O)N(CC2=CC=C(C=C2)C(=O)O)C3CCC4(CCCCC4)CC3

Isomeric SMILES

CS(=O)(=O)C1=CC=CC(=C1)NC(=O)N(CC2=CC=C(C=C2)C(=O)O)C3CCC4(CCCCC4)CC3

InChI

InChI=1S/C27H34N2O5S/c1-35(33,34)24-7-5-6-22(18-24)28-26(32)29(19-20-8-10-21(11-9-20)25(30)31)23-12-16-27(17-13-23)14-3-2-4-15-27/h5-11,18,23H,2-4,12-17,19H2,1H3,(H,28,32)(H,30,31)