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Summary Geometry Related PDB entries

79Z

Summary

Name:	5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
Formula:	C22 H23 F N2 O5 S
Formal charge:	0
Formula weight:	446.492 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
OpenEye OEToolkits	1.5.0	5-cyclopropyl-2-(4-fluorophenyl)-6-(2-hydroxyethyl-methylsulfonyl-amino)-N-methyl-1-benzofuran-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C4CC4)CCO)C
SMILES_CANONICAL	CACTVS	3.341	CNC(=O)c1c(oc2cc(N(CCO)[S](C)(=O)=O)c(cc12)C3CC3)c4ccc(F)cc4
SMILES	CACTVS	3.341	CNC(=O)c1c(oc2cc(N(CCO)[S](C)(=O)=O)c(cc12)C3CC3)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4
SMILES	OpenEye OEToolkits	1.5.0	CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4
InChI	InChI	1.03	InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)
InChIKey	InChI	1.03	WTDWVLJJJOTABN-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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