3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide

C23H24FN5O3S — CID 130302689

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3ncon3)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C23H24FN5O3S/c1-15-22(16-5-4-6-19(11-16)33(30,31)28(2)3)20-12-17(23-26-14-32-27-23)7-8-21(20)29(15)13-18(24)9-10-25/h4-9,11-12,14H,10,13,25H2,1-3H3/b18-9-
InChIKeyQSNLOFPNPBRZAJ-NVMNQCDNSA-N
MW469.54 g/mol
LogP3.73
Rot. Bonds7

About 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130302689) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID130302689
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3ncon3)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C23H24FN5O3S/c1-15-22(16-5-4-6-19(11-16)33(30,31)28(2)3)20-12-17(23-26-14-32-27-23)7-8-21(20)29(15)13-18(24)9-10-25/h4-9,11-12,14H,10,13,25H2,1-3H3/b18-9-
InChIKeyQSNLOFPNPBRZAJ-NVMNQCDNSA-N
XLogP3.73
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302581
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873
[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2-methyl-5-(2H-tetrazol-5-yl)indol-1-yl]-3-fluorobut-2-enyl]azanium
CID 145350138
methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130341102
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340942
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-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459887
(Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine
CID 130302706
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302751
1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 137459736

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 130302689) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3ncon3)ccc2n1C/C(F)=C/CN.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QSNLOFPNPBRZAJ-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-15-22(16-5-4-6-19(11-16)33(30,31)28(2)3)20-12-17(23-26-14-32-27-23)7-8-21(20)29(15)13-18(24)9-10-25/h4-9,11-12,14H,10,13,25H2,1-3H3/b18-9-.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 469.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130302689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).