FTS

(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

Created:	2006-03-03
Last modified:	2020-06-05

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1 entries where FTS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	6

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Chemical Component Summary
Name	(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
Synonyms	3(R)-FLUOROMETHYL 7-TRIFLUOROPROPYLSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE
Systematic Name (OpenEye OEToolkits)	(3R)-3-(fluoranylmethyl)-N-[3,3,3-tris(fluoranyl)propyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
Formula	C₁₃ H₁₆ F₄ N₂ O₂ S
Molecular Weight	340.337
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c1CNC(CF)Cc1ccc2S(=O)(=O)NCCC(F)(F)F
SMILES	CACTVS	3.385	FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CNC(C2)CF
Canonical SMILES	CACTVS	3.385	FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CN[C@H](C2)CF
InChI	InChI	1.03	InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
InChIKey	InChI	1.03	BBUDQLKRZPRPFD-LLVKDONJSA-N

Drug Info: DrugBank

DrugBank ID	DB07798
Name	(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
Groups	experimental
Synonyms	(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Phenylethanolamine N-methyltransferase	MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNP...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682