1K9

1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea

Created:	2013-03-04
Last modified:	2013-04-10

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1 entries where 1K9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	17

2D diagram of 1K9

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Chemical Component Summary
Name	1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Systematic Name (OpenEye OEToolkits)	1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Formula	C₂₁ H₁₈ F₃ N₃ O₃ S₂
Molecular Weight	481.511
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.370	FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)C(F)(F)F
Canonical SMILES	CACTVS	3.370	FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
InChIKey	InChI	1.03	CCAWRGNYALGPQH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3392845
PubChem	71299339
ChEMBL	CHEMBL3392845

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