ISDA: 29TN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J4N

IUPAC Name: 6-(dimethylamino)-~{N}-(2-ethoxy-5-propan-2-yl-phenyl)sulfonyl-1-benzofuran-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NS(=O)(=O)c1ccccc1)c1cc2ccccc2o1

InChI: InChI=1S/C15H11NO4S/c17-15(14-10-11-6-4-5-9-13(11)20-14)16-21(18,19)12-7-2-1-3-8-12/h1-10H,(H,16,17)

InChI Key: MVTWZEOCYYRBAQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H26 N2 O5 S

Molecular weight: 430.517

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 12

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-(dimethylamino)-~{N}-(2-ethoxy-5-propan-2-yl-phenyl)sulfonyl-1-benzofuran-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H26N2O5S/c1-6-28-18-10-8-15(14(2)3)12-21(18)30(26,27)23-22(25)20-11-16-7-9-17(24(4)5)13-19(16)29-20/h7-14H,6H2,1-5H3,(H,23,25)
InChIKey	InChI	1.06	QEXQHBUCKZZDBQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(cc1[S](=O)(=O)NC(=O)c2oc3cc(ccc3c2)N(C)C)C(C)C
SMILES	CACTVS	3.385	CCOc1ccc(cc1[S](=O)(=O)NC(=O)c2oc3cc(ccc3c2)N(C)C)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccc(cc1S(=O)(=O)NC(=O)c2cc3ccc(cc3o2)N(C)C)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccc(cc1S(=O)(=O)NC(=O)c2cc3ccc(cc3o2)N(C)C)C(C)C