Structural Complex
Chemical ID: A1L4X
IUPAC Name: N-(2-amino-5-(furan-2-yl)phenyl)-4-(1-((phenylsulfonyl)methyl)-1H-1,2,3-triazol-4-yl)benzamid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cccc(-c2ccco2)c1)c1ccc(-c2cn(CS(=O)(=O)c3ccccc3)nn2)cc1
InChI: InChI=1S/C26H20N4O4S/c31-26(27-22-7-4-6-21(16-22)25-10-5-15-34-25)20-13-11-19(12-14-20)24-17-30(29-28-24)18-35(32,33)23-8-2-1-3-9-23/h1-17H,18H2,(H,27,31)
InChI Key: JAHRDDJJKAGFFL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H21 N5 O4 S
Molecular weight: 499.541
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[2-azanyl-5-(furan-2-yl)phenyl]-4-[1-(phenylsulfonylmethyl)-1,2,3-triazol-4-yl]benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H21N5O4S/c27-22-13-12-20(25-7-4-14-35-25)15-23(22)28-26(32)19-10-8-18(9-11-19)24-16-31(30-29-24)17-36(33,34)21-5-2-1-3-6-21/h1-16H,17,27H2,(H,28,32)
InChIKey InChI 1.06 XCJIKXQBHOGKHC-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ccc(cc1NC(=O)c2ccc(cc2)c3cn(C[S](=O)(=O)c4ccccc4)nn3)c5occc5
SMILES CACTVS 3.385 Nc1ccc(cc1NC(=O)c2ccc(cc2)c3cn(C[S](=O)(=O)c4ccccc4)nn3)c5occc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)S(=O)(=O)Cn2cc(nn2)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccco5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)S(=O)(=O)Cn2cc(nn2)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccco5
Chemical Database Mapping
Database Reference ID
PubChem 149188625
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