N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(oxidanylamino)-6-oxidanylidene-hexyl]isoquinoline-1-carboxamide

Systemtic Name: N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(oxidanylamino)-6-oxidanylidene-hexyl]isoquinoline-1-carboxamide Openeye Name: N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxo-hexyl]isoquinoline-1-carboxamide CAS Name: N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-1-isoquinolinecarboxamide IUPAC Name: N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide Traditional Name: N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-keto-hexyl]isoquinoline-1-carboxamide Formula: C26H27N3O5S MolecularWeight: 493.57468

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)C(CCCCNC(=O)C2=NC=CC3=CC=CC=C32)C(=O)NO

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)C(CCCCNC(=O)C2=NC=CC3=CC=CC=C32)C(=O)NO

InChI

InChI=1S/C26H27N3O5S/c1-2-3-18-34-20-11-13-21(14-12-20)35(33)23(25(30)29-32)10-6-7-16-28-26(31)24-22-9-5-4-8-19(22)15-17-27-24/h4-5,8-9,11-15,17,23,32H,6-7,10,16,18H2,1H3,(H,28,31)(H,29,30)