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INU

Summary
Name:N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE
Formula:C27 H29 N O5 S
Formal charge:0
Formula weight:479.588 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{3-[(S)-cyclopropyl(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-3-yl)methyl]phenyl}benzenesulfonamide
OpenEye OEToolkits1.5.0N-[3-[(S)-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[e]pyran-3-yl)methyl]phenyl]benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1ccccc1)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5
SMILES_CANONICALCACTVS3.341OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5
SMILESCACTVS3.341OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)[C@H](C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O
InChIInChI1.03InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1
InChIKeyInChI1.03GDRNWAKVNIROCG-DEOSSOPVSA-N

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PDB entries from 2024-07-10

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