2-[(4-piperidin-1-ylsulfonyl-2-sulfanyl-phenyl)azaniumyl]ethanoate

Systemtic Name: 2-[(4-piperidin-1-ylsulfonyl-2-sulfanyl-phenyl)azaniumyl]ethanoate Openeye Name: 2-[[4-(1-piperidylsulfonyl)-2-sulfanyl-phenyl]ammonio]acetate CAS Name: 2-[[2-mercapto-4-(1-piperidinylsulfonyl)phenyl]ammonio]acetate IUPAC Name: 2-[(4-piperidin-1-ylsulfonyl-2-sulfanylphenyl)azaniumyl]acetate Traditional Name: 2-[(2-mercapto-4-piperidinosulfonyl-phenyl)ammonio]acetate Formula: C13H18N2O4S2 MolecularWeight: 330.42302

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)[NH2+]CC(=O)[O-])S

Isomeric SMILES

C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)[NH2+]CC(=O)[O-])S

InChI

InChI=1S/C13H18N2O4S2/c16-13(17)9-14-11-5-4-10(8-12(11)20)21(18,19)15-6-2-1-3-7-15/h4-5,8,14,20H,1-3,6-7,9H2,(H,16,17)