2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]-2-(1-methyl-4-nitrososulfanyl-piperidin-4-yl)butanoic acid

Systemtic Name: 2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]-2-(1-methyl-4-nitrososulfanyl-piperidin-4-yl)butanoic acid Openeye Name: 2-[2-(2,6-dichloroanilino)phenyl]-2-(1-methyl-4-nitrososulfanyl-4-piperidyl)butanoic acid CAS Name: 2-[2-(2,6-dichloroanilino)phenyl]-2-[1-methyl-4-(nitrosothio)-4-piperidinyl]butanoic acid IUPAC Name: 2-[2-(2,6-dichloroanilino)phenyl]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)butanoic acid Traditional Name: 2-[2-(2,6-dichloroanilino)phenyl]-2-[1-methyl-4-(nitrosothio)-4-piperidyl]butyric acid Formula: C22H25Cl2N3O3S MolecularWeight: 482.4232

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)(C(=O)O)C3(CCN(CC3)C)SN=O

Isomeric SMILES

CCC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)(C(=O)O)C3(CCN(CC3)C)SN=O

InChI

InChI=1S/C22H25Cl2N3O3S/c1-3-22(20(28)29,21(31-26-30)11-13-27(2)14-12-21)15-7-4-5-10-18(15)25-19-16(23)8-6-9-17(19)24/h4-10,25H,3,11-14H2,1-2H3,(H,28,29)