SETILEUTON TOSYLATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H17F4N3O4.C7H8O3S
Molecular Weight	635.583
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.CC[C@](O)(C2=NN=C(NCC3=CC=C4C(OC(=O)C=C4C5=CC=C(F)C=C5)=C3)O2)C(F)(F)F

InChI

InChIKey=NDAZWYKPMVDGGE-BOXHHOBZSA-N

InChI=1S/C22H17F4N3O4.C7H8O3S/c1-2-21(31,22(24,25)26)19-28-29-20(33-19)27-11-12-3-8-15-16(10-18(30)32-17(15)9-12)13-4-6-14(23)7-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-10,31H,2,11H2,1H3,(H,27,29);2-5H,1H3,(H,8,9,10)/t21-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C22H17F4N3O4
Molecular Weight	463.3817
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C7H8O3S
Molecular Weight	172.202
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:15:46 UTC 2023` Edited by `admin` on `Fri Dec 15 16:15:46 UTC 2023`
Record UNII	S184B1D161
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SETILEUTON TOSYLATE

Common Name

English

2H-1-BENZOPYRAN-2-ONE, 4-(4-FLUOROPHENYL)-7-(((5-((1S)-1-HYDROXY-1-(TRIFLUOROMETHYL)PROPYL)-1,3,4-OXADIAZOL-2-YL)AMINO)METHYL)-, 4-METHYLBENZENESULFONATE (1:1) (SALT)

Common Name

English

SETILEUTON TOSILATE

Common Name

English

2H-1-BENZOPYRAN-2-ONE, 4-(4-FLUOROPHENYL)-7-(((5-((1S)-1-HYDROXY-1-(TRIFLUOROMETHYL)PROPYL)-1,3,4-OXADIAZOL-2-YL)AMINO)METHYL)-, 4-METHYLBENZENESULPHONATE (1:1) (SALT)

Systematic Name

English

MK0633 TOSYLATE

Code

English

MK-0633 TOSYLATE

Code

English

MK633 TOSYLATE

Code

English

Code System Code Type Description

FDA UNII

S184B1D161

Created by admin on Fri Dec 15 16:15:46 UTC 2023 , Edited by admin on Fri Dec 15 16:15:46 UTC 2023

PRIMARY

PUBCHEM

87255940

Created by admin on Fri Dec 15 16:15:46 UTC 2023 , Edited by admin on Fri Dec 15 16:15:46 UTC 2023

PRIMARY

CAS

1137737-87-1

Created by admin on Fri Dec 15 16:15:46 UTC 2023 , Edited by admin on Fri Dec 15 16:15:46 UTC 2023

PRIMARY

Related Record Type Details


					0U2750935P

SETILEUTON

PARENT -> SALT/SOLVATE