4-chloranyl-3-[4-(piperazin-1-ylmethyl)-1-pyridin-4-yl-piperidin-4-yl]sulfonyl-benzoic acid

Systemtic Name: 4-chloranyl-3-[4-(piperazin-1-ylmethyl)-1-pyridin-4-yl-piperidin-4-yl]sulfonyl-benzoic acid Openeye Name: 4-chloro-3-[[4-(piperazin-1-ylmethyl)-1-(4-pyridyl)-4-piperidyl]sulfonyl]benzoic acid CAS Name: 4-chloro-3-[[4-(1-piperazinylmethyl)-1-pyridin-4-yl-4-piperidinyl]sulfonyl]benzoic acid IUPAC Name: 4-chloro-3-[4-(piperazin-1-ylmethyl)-1-pyridin-4-ylpiperidin-4-yl]sulfonylbenzoic acid Traditional Name: 4-chloro-3-[[4-(piperazinomethyl)-1-(4-pyridyl)-4-piperidyl]sulfonyl]benzoic acid Formula: C22H27ClN4O4S MolecularWeight: 478.99218

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(CN2CCNCC2)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl)C4=CC=NC=C4

Isomeric SMILES

C1CN(CCC1(CN2CCNCC2)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl)C4=CC=NC=C4

InChI

InChI=1S/C22H27ClN4O4S/c23-19-2-1-17(21(28)29)15-20(19)32(30,31)22(16-26-13-9-25-10-14-26)5-11-27(12-6-22)18-3-7-24-8-4-18/h1-4,7-8,15,25H,5-6,9-14,16H2,(H,28,29)