[(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium

C21H23F4N4O3S+ — CID 145350150

IUPAC[(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium
SMILESCc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2cc(OC(F)(F)F)ccc2n1C/C(F)=C/C[NH3+]
InChIInChI=1S/C21H22F4N4O3S/c1-13-20(14-8-17(11-27-10-14)33(30,31)28(2)3)18-9-16(32-21(23,24)25)4-5-19(18)29(13)12-15(22)6-7-26/h4-6,8-11H,7,12,26H2,1-3H3/p+1/b15-6-
InChIKeyQHPTXOQKFWZNAU-UUASQNMZSA-O
MW487.50 g/mol
LogP3.26
Rot. Bonds7

About [(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium

[(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium (PubChem CID 145350150) has the molecular formula C21H23F4N4O3S+ and a molecular weight of 487.50 g/mol. Its IUPAC name is [(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium.

Molecular Properties

Compound Name[(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium
PubChem CID145350150
Molecular FormulaC21H23F4N4O3S+
Molecular Weight487.50 g/mol
Exact Mass487.14
IUPAC Name[(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium
SMILESCc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2cc(OC(F)(F)F)ccc2n1C/C(F)=C/C[NH3+]
InChIInChI=1S/C21H22F4N4O3S/c1-13-20(14-8-17(11-27-10-14)33(30,31)28(2)3)18-9-16(32-21(23,24)25)4-5-19(18)29(13)12-15(22)6-7-26/h4-6,8-11H,7,12,26H2,1-3H3/p+1/b15-6-
InChIKeyQHPTXOQKFWZNAU-UUASQNMZSA-O
XLogP3.26
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium
CID 163832713
[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2-methyl-5-(2H-tetrazol-5-yl)indol-1-yl]-3-fluorobut-2-enyl]azanium
CID 145350138
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide;dihydrochloride
CID 130302613
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340942
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]pyridine-3-sulfonamide
CID 130302607
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873
methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130341102
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130340745
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302581
tert-butyl N-[(Z)-4-[5-(difluoromethyl)-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 130340951

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium?
The IUPAC name of [(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium (CID 145350150) is [(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium.
What is the SMILES notation for [(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium?
The canonical SMILES for [(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium is Cc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2cc(OC(F)(F)F)ccc2n1C/C(F)=C/C[NH3+].
What is the InChIKey of [(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium?
The InChIKey is QHPTXOQKFWZNAU-UUASQNMZSA-O. The full InChI is InChI=1S/C21H22F4N4O3S/c1-13-20(14-8-17(11-27-10-14)33(30,31)28(2)3)18-9-16(32-21(23,24)25)4-5-19(18)29(13)12-15(22)6-7-26/h4-6,8-11H,7,12,26H2,1-3H3/p+1/b15-6-.
What are the key properties of [(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium?
[(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium has a molecular weight of 487.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methyl-5-(trifluoromethoxy)indol-1-yl]-3-fluorobut-2-enyl]azanium is sourced from PubChem (CID 145350150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).