4-(4-but-2-ynoxyphenyl)sulfonyl-1-pyrrolidin-1-ylcarbonyl-piperidine-4-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-pyrrolidin-1-ylcarbonyl-piperidine-4-carboxylic acid Openeye Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[oxo(1-pyrrolidinyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(pyrrolidine-1-carbonyl)isonipecotic acid Formula: C21H26N2O6S MolecularWeight: 434.50594

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)C(=O)N3CCCC3)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)C(=O)N3CCCC3)C(=O)O

InChI

InChI=1S/C21H26N2O6S/c1-2-3-16-29-17-6-8-18(9-7-17)30(27,28)21(19(24)25)10-14-23(15-11-21)20(26)22-12-4-5-13-22/h6-9H,4-5,10-16H2,1H3,(H,24,25)